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  • Biochemistry  (79)
  • Gas chromatography  (54)
  • Wiley-Blackwell  (133)
  • 1985-1989
  • 1980-1984  (133)
  • 1925-1929
  • 1983  (133)
Collection
Keywords
Publisher
Years
  • 1985-1989
  • 1980-1984  (133)
  • 1925-1929
Year
  • 1
    Electronic Resource
    Electronic Resource
    Efficiency of cryogenic on-column and pre-column focusing of volatile compounds for high-resolution GC (1983)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 36-37 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary column ; Cryogenic focusing ; On-column, pre-column trapping ; Volatile aroma compounds ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240060109
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  • 2
    Electronic Resource
    Electronic Resource
    Concentration-dependent behavior of drugs in capillary gas chromatography using splitless injection (1983)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 40-42 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary columns ; Splitless Injection ; Drug analysis ; Concentration dependence of retention values ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240060111
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  • 3
    Electronic Resource
    Electronic Resource
    Use of crystal hydrates as stationary phases for gas chromatography (1983)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 42-44 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Mg(NO3)2 .6H2O as stationary phase ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240060112
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  • 4
    Electronic Resource
    Electronic Resource
    A cold silanization method for preparation of medium polarity capillary columns (1983)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 60-63 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary column ; Cold silanization ; Medium polarity columns ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Silane-coupling agents, commonly used for fiberglass reinforced plastics (FRP), were applied for deactivation of silanol sites in glass capillary columns prior to coating with mediumpolarity phases such as Carbowax and Superox. The columns, prepared in a two-stage process in the case of glass (acidic leaching and drying, dynamic cold silanization followed by static coating with the phase) or a one stage process in the case of fused silica, gave the best results when deactivation and hence wettability were induced by glycidoxypropyltrimethoxy silane.
    Additional Material: 3 Ill.
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    URL: http://dx.doi.org/10.1002/jhrc.1240060202
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  • 5
    Electronic Resource
    Electronic Resource
    Gas-liquid chromatographic determination of fenvalerate on woolen clothThis paper reflects the results of research only Mention of a pesticide in this paper does not constitute a recommendation for use by the USDA nor does it imply registration under FIFRA as amended. Mention of a proprietary product does not constitute an endorsement by the USDA. (1983)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 193-195 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Residue analysis ; Fenvalerate ; Fabric protectant ; Woolen cloth ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A method is described for the determination of fenvalerate (cyano(3-phenoxyphenyl)methyl 4-chloro-α-(1-methylethyl)-benzeneacetate) residues on woolen cloth. The fenvalerate was Soxhlet-extracted from the treated fabric with acetone for four hours at a reflux rate of six solvent exchanges per hour. The fenvalerate residue was determined by gas-liquid chromatography with a flame ionization detector. The results were quantitated by comparing integrator counts obtained from extracts of treated samples with those obtained from known standards. The method was sensitive to 0.00054% fenvalerate by weight. Recoveries from fabric treated with 0.00054% to 0.215% averaged 94.8%. The response of the detector was linear over a 400-fold range of fenvalerate concentrations.
    Additional Material: 1 Ill.
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    URL: http://dx.doi.org/10.1002/jhrc.1240060406
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  • 6
    Electronic Resource
    Electronic Resource
    An equation for the condition for the basic solvent effect in GLC (1983)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 273-274 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Solvent effect ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240060510
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  • 7
    Electronic Resource
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    A method of calculating the specific retention volumes of substances from their retention indices and specific retention volumes of n-alkanes (1983)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 269-272 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Retention indices ; Specific retention volumes ; n-Alkanes ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The choice of stationary phase for gas chromatography is dictated by the nature of the analytes. Polarity and selectivity are known to play an important role. This paper suggests equations for calculation of specific retention volumes of any compounds from their retention indices.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240060509
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  • 8
    Electronic Resource
    Electronic Resource
    Heliflex chirasil-Val; GC of amino acid enantiomers (1983)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 366-370 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Fused silica capillary column ; Chiral phase ; Amino acid enantiomers ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Heliflex Chirasil-Val, a modified form of the original Chirasil-Val phase coated on fused silica capillary, has been investigated with regard to its resolution efficiency and the separation profile for various enantiomeric derivatives of amino acid. The best results could be obtained with TFA-Et derivatives by reason of the relatively low column temperature required.
    Additional Material: 4 Ill.
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    URL: http://dx.doi.org/10.1002/jhrc.1240060704
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  • 9
    Electronic Resource
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    Design and operation of a simple movable on-column injector (1983)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 386-387 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary columns ; On column injection ; Movable injector ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240060710
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  • 10
    Electronic Resource
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    Fused silica capillary micro-packed columns for gas chromatography (1983)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 388-389 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Fused silica capillary micro-packed columns ; Separation characteristics ; Application ; Separation of hydrocarbons ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240060711
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  • 11
    Electronic Resource
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    Use of gold-plated Pt-ir tubing for joining glass capillary columns (1983)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 392-393 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary columns ; Hydrogen carrier gas ; Pt-Ir tubing ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240060713
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  • 12
    Electronic Resource
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    Lack of evidence for dispersive interaction between polycyclic aromatic hydrocarbons and stationary phases in gas-liquid chromatography (1983)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 390-391 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Dispersive interactions ; Inductive interactions ; Polycyclic aromatic hydrocarbons ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 1 Tab.
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    URL: http://dx.doi.org/10.1002/jhrc.1240060712
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  • 13
    Electronic Resource
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    The solvent effect in gas-liquid chromatography: The analysis of vapor samples (1983)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 567-568 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Solvent effect ; Headspace analysis ; Trace analysis ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240061008
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  • 14
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    Halogenated compound response in an oxygen doped ion mobility detector for capillary gas chromatography (1983)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 4-10 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Ion mobility detector ; Plasma chromatography ; Selective detection ; Quantitative analysis ; Halogenated compounds ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An ion mobility detector that has been specifically developed for interfacing with capillary gas chromatography is investigated in the negative ion mode. Like the electron capture detector, to which this instrument is closely related, the ion mobility detector shows an enhanced response to low molecular weight halogenated compounds when a small quantity of oxygen is doped into the make-up gas flow. Under O2 doping conditions, the device can operate in a reactant ion monitoring mode responding universally to compounds capable of capturing thermal electrons and in a tunable selective product ion mode providing increased selectivity over that achieved by the ECD. At an oxygen concentration of 0.5%, minimum detectable amounts as low as 600 femtograms have been realized for carbon tetrachloride. Selectivity of chloro- versus bromo- compounds is demonstrated using a mixture of p-dichlorobenzene and p-dibromobenzene.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240060102
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  • 15
    Electronic Resource
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    Trace analysis of halocarbons in water; Direct aqueous injection with electron capture detection (1983)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 11-15 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary, glass ; ECD ; Halocarbons in water, 0.1-10 ppb ; 0.5-2 μl injected on-column ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Interest in monitoring halogenated organics in drinking water and natural surface and ground water in the low ppb range continues to grow. There is a tendency to include still more volatile halocarbons, the trace determination of which is known to be rather demanding. This prompted us to re-examine the feasibility of large-volume direct aqueous injection onto capillary columns, coupled with ECD. A primary problem was to avoid simultaneous elution of water with halocarbons, since water suppresses the ground current of the ECD. The following measures contributed to the solution of this problem.Apolar, extremely inert, columns are required to elute water completely, and even before very light halocarbons. Their coatings have to be far thicker (≍ 5 mUm) than commonly employed thick films since they must permit isothermal analysis at a column temperature around 100°C in order to ensure rapid and complete elution of water. Finally, it is essential that sampling be carried out on-column for two reasons: diffusion of water vapor in the injector, resulting in delayed elution, is then eliminated, and peak distortion during splitless injection is avoided.Although we now know that persilylated columns with immobilized coatings withstand routine water injections, more longterm experience is needed to provide detailed recommendations for the handling of these columns.
    Additional Material: 2 Ill.
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    URL: http://dx.doi.org/10.1002/jhrc.1240060103
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  • 16
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    Effect of water on retention time (1983)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 34-35 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary, glass ; Samples with varying water content ; Retention times correlated with water content ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240060108
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  • 17
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    Studies on the essential oil of Valeriana celtica L. (1983)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 213-215 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary column ; HPLC sample work-up ; Valeriana celtica L ; Essential oil ; Nepetalactone, isovaleric acid ; Feline attractant ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240060414
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  • 18
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    Considerations of the sample introduction process (1983)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 228-231 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Sample introduction ; Splitless injection ; On-column injection ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240060502
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  • 19
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    Solute focusing, in GLC, using the solvent effect: A general description (1983)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 232-235 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Inlets ; Solvent effect ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240060503
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  • 20
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    Dynamic leaching of sodium-glass capillary columnsBased on a presented at the International Symposium “Capillary Chromatography 1982”, Tarrytown (USA), October 4-6, 1982. (1983)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 236-240 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary, glass ; Dynamic versus static leaching ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: It is well known that removal of metal ions from the glass surface greatly improves both the thermal stability and the adsorption characteristics of glass capillary columns. Usually metal ions are removed from a glass surface by acid leaching; in particular, the static leaching procedure with hydrochloric acid is used very often for the preparation of glass capillary columns. This paper discusses the results of an investigation into dynamic leaching. Special attention is paid to those factors which affect the adsorption properties of the leached surface. The importance of the non-specific adsorptivity of the capillary surface due to changes of surface properties induced by the leaching process is pointed out.
    Additional Material: 7 Ill.
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    URL: http://dx.doi.org/10.1002/jhrc.1240060504
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  • 21
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    Behavior of fused silica capillaries subjected to gamma radiation. Part 1: Chromatographic performance (1983)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 241-246 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Fused silica capillary columns ; Cobalt-60 gamma radiation ; Immobilized phase ; Crosslinking ; Column activity ; Temperature Stability ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Fused silica capillaries deactivated with D4 and coated with OV-1 were subjected to cobalt-60 gamma radiation in order to elucidate the effect of incident radiation on column performance. The chromatographic performance of these open tubular columns in which OV-1 was polymerized in situ was found to be dependent on the dosage of radiation and was evaluated before and after the irradiated columns were rinsed with solvent. Of the radiation dosages employed, 3 MRad produced superior chromatographic performance coupled with very favorable residual surface activity.
    Additional Material: 3 Ill.
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    URL: http://dx.doi.org/10.1002/jhrc.1240060505
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  • 22
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    Applications of capillary gas chromatography in routine toxicological analyses (1983)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 247-254 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary, fused silica ; Screening for basic drugs with retention indices differing by only four units ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Capillary columns offer the toxicologist several advantages over packed columns. We have presented a highly reproducible screening procedure based on the retention index system and have shown the use of capillary columns for routine quantitation. We are currently expanding the use of these columns in our laboratory and predict that they will be in routine use by most toxicologists in the near future.
    Additional Material: 9 Ill.
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    URL: http://dx.doi.org/10.1002/jhrc.1240060506
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  • 23
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    Residue analysis of organophosphorus pesticides in food with two-dimensional gas chromatography using capillary columns and flame photometric detection (1983)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 255-263 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary, glass, fused silica ; Two-dimensional technique ; Residue analysis in food ; Organophosphorus pesticides ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Two-dimensional gas chromatography with two capillary columns of different polarity (SP 2100 and OV 225) is used for pesticide residue analysis in food samples. By means of “live chromatography” applying pneumatic switching technique according to Deans, unequivocal identification of 57 organophosphorus pesticides in food samples is achieved at trace concentrations. The instrument is equipped with only one injection port and one flame photometric detector. On-line data processing is very helpful, especially in calibration and checking the system's reliability with the multitude of test compounds. The complete pesticide residue analysis including clean-up of about six food samples can be completed by one person in 8 hours.
    Additional Material: 6 Ill.
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    URL: http://dx.doi.org/10.1002/jhrc.1240060507
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  • 24
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    A polar glass capillary column for residue work (1983)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 422-426 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary, glass ; Stationary phase, polar ; DEGA ; Residue analysis of pesticides ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Polydiethylene glycol adipate (DEGA) has been successfully used as stationary phase for residue analysis by glass capillary gas chromatography. A specially stabilized version of the phase yields a good polar column which is stable up to 250°C when used in temperature programmed cycles. The paper lists 90 pesticides that have been successfully chromatographed in ng quantities on a DEGA column.
    Additional Material: 10 Ill.
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    URL: http://dx.doi.org/10.1002/jhrc.1240060804
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  • 25
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    Simple alternative method for preparing high quality fused silica SE-54 WCOT capillary columns (1983)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 436-440 
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    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary, fused silica ; Superox-4 pretreatment, deactivation ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 5 Ill.
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    URL: http://dx.doi.org/10.1002/jhrc.1240060807
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  • 26
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    Beta-cyclodextrin polymer beads as GC packings (1983)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 442-443 
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    ISSN: 0935-6304
    Keywords: Gas chromatography ; Cyclodextrin polymer beads ; Double retention mechanism ; Interaction energy ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240060809
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  • 27
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    High-pressure solution reservoir for fabrication of capillary columns of reduced internal diameter (1983)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 444-445 
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    ISSN: 0935-6304
    Keywords: Gas chromatography ; Open-tubular columns ; Reduced diameter ; High pressure ; Coating reservoir ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 1 Ill.
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    URL: http://dx.doi.org/10.1002/jhrc.1240060810
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  • 28
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    Elimination of peak splitting and distortion associated with liquid sample on-column injection: Solvent polarity effects (1983)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 497-500 
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    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary column, fused silica ; On-column injection ; Solvent polarity ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jhrc.1240060908
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  • 29
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    On the efficiency of thick film capillary columns (1983)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 501-504 
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    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary columns ; Van Deemter curves ; Thick film columns ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 3 Ill.
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    URL: http://dx.doi.org/10.1002/jhrc.1240060909
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  • 30
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    Construction of a polyimide effluent splitter for multiple detection in capillary gas chromatography (1983)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 504-507 
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    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary columns ; Effluent splitting ; Polyimide ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 5 Ill.
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    Capillary GC separation of LSD and LAMPA (1983)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 101-103 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary, fused silica ; GC/MS ; Drugs of abuse ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 5 Ill.
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    URL: http://dx.doi.org/10.1002/jhrc.1240060210
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    Analysis of acidic-neutral drugs in human serum by fused silica capillary chromatography (1983)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 317-319 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary column, fused silica ; Drug screening ; Fused silica capillary column ; Toxicology ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 1 Ill.
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    URL: http://dx.doi.org/10.1002/jhrc.1240060606
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    Static coating of small diameter capillary columns at elevated temperatures (1983)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 319-321 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Supercritical fluid chromatography ; Small diameter capillary columns ; Static coating at elevated temperature ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 2 Tab.
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    Kovats retention indices of selected hydrocarbons through C10 on bonded phase fused silica capillaries (1983)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 328-332 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Fused silica (capillary) columns ; Bonded (cross-linked ) phases ; Hydrocarbon analysis ; Retention index data ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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    The role and the utilization of the solute focussing technique for on-column injection in capillary gas chromatography (1983)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 448-450 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary column ; Solute focussing ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 2 Ill.
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    URL: http://dx.doi.org/10.1002/jhrc.1240060812
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    Capillary gas chromatography of pesticide residues in foods: Application of a split/splitless inlet system (1983)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 480-487 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary column ; Residue mixtures ; Inlet characteristics ; Injection procedure ; Repeatability ; Linearity ; Quantification ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Residue mixtures of pesticides in foods which were difficult to separate by packed-column gas chromatography were determined by capillary gas chromatography and electron capture detection. Manual injections of sample and reference standard were made with a 10 μL syringe on a septum-enclosed, split/ splitless inlet system. Optimal peak height repeatability (± 3%( was achieved with three-μL injections which were made within time periods of four hours or less. The average linearity coefficient (slope( obtained for detector response as a function of solution concentration was 1.1.
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    Detection and identification of 2-ethyl-3-oxohexanoic acid-a new 3-oxocarboxylic acid in human serum and urine (1983)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 507-509 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary column, glass ; GC/MS ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 5 Ill.
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    URL: http://dx.doi.org/10.1002/jhrc.1240060912
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    Simple and reliable on-column injector (1983)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 623-624 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary columns ; On-column injection ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 1 Ill.
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    URL: http://dx.doi.org/10.1002/jhrc.1240061108
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    Concentration modulation by thermal decomposition for multiplex gas chromatography (1983)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 621-622 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Multiplex GC ; Vacancy chromatograms ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 2 Ill.
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    URL: http://dx.doi.org/10.1002/jhrc.1240061107
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    Quantitative determination of herbicides by capillary column gas chromatography (1983)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 680-682 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Fused silica capillary column ; Split injector ; Herbicides ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 2 Ill.
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    URL: http://dx.doi.org/10.1002/jhrc.1240061208
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    Analysis of coal tar and petroleum pitches by computerized pattern recognition (1983)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 595-604 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography ; GC/MS ; Pyrolysis GC ; Pyrolysis MS ; Headspace sampling ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Pyrolysis gas chromatography (P/GC) has been successful in differentiating coal tar pitches which are used in the manufacture of high temperature graphite materials [1,2]. In the present study, coal tar and petroleum pitches received from five suppliers were readily differentiated using three distinct methods of polymer analysis: dynamic headspace and pyrolysis gas chromatography mass spectrometry (DH/GC/MS and P/GC/MS, [3]), and pyrolysis mass spectrometry (P/MS, [4,5]). All of these methods are appropriate for the analysis and pattern recognition study of coal and petroleum products; however, methods which incorporate GC usually necessitate long analysis times and are subject to problems associated with gas chromatographic reproducibility (e.g. active sites [6], and nonconstant retention times). As a fingerprint analysis method, P/MS is rapid and ideally suited to computerized pattern recognition study of pitches due to the simple format of P/MS data (computer tabulation of normalized intensities versus masses); whereas, in the present study, the normalized peak area versus retention time date from DH/GC/MS and P/GC/MS analyses were not suitable for direct input to a computerized pattern recognition analysis program, (due to non-constant retention times and improper data format). One limitation is that P/MS does not provide positive identification of thermally evolved products (as can DH/GC/MS and P/GC/MS) due to the complexity of the spectra of a mixture of compounds produced by P/MS. Within the limits of the commercial instrumentation and computer programs used in this study, a combination of all three techniques provided the greatest capability for the differentiation of the five coal tar and petroleum based pitches studied.
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    Influence of injection systems on the gas chromatographic analysis of oxygenated dibenzothiophenes (1983)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 661-665 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Injector systems ; On-column injection ; Liquid chromatography, HPLC ; Dibenzothiophene oxide and dioxide ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Analytical methods are described for identification and monitoring of the oxygenated metabolites of dibenzothiophene. Since such compounds are thermolabile, GC analysis is seen to be hardly feasible with conventional injectors such as all-glass moving needle or splitless injectors. Only on-column injection gives no degradation products. In addition, reversed-phase HPLC is particularly suitable for the analysis of the sulfone or sulfoxides of dibenzothiophenes.
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    A post column solvent trapping technique for the analysis of very volatile halocarbons (1983)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 684-685 
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    ISSN: 0935-6304
    Keywords: Gas chromatography ; Post column trap ; Alumina ; Halocarbons ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 2 Ill.
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    URL: http://dx.doi.org/10.1002/jhrc.1240061210
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    On-line selective sample introduction in capillary gas chromatography - principle and evaluation of silica gel as adsorbent (1983)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 690-693 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary columns ; Selective on-column injection ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 6 Ill.
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    URL: http://dx.doi.org/10.1002/jhrc.1240061212
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    Capillary columns with very thick coatings (1983)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 133-139 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary, glass ; Advantages of very thick coatings ; Separation efficiency correlated with film thickness ; Preparation of columns with very thick coatings ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: It has become common practice with capillary columns to call film thicknesses of 0.1 - 0.3 μm regular or standard, whereas 0.3 - 1.0 μm is considered to denote thick films. Consequently, films with thickness beyond 1μm (we have explored the range up to 8.0 μm) may be termed very thick. Increasing film thickness, at least to about 5 μm, brings important additionl advantages primarily in terms of loading capacity. Columns with very thick coatings may replace the traditional SCOT columns thanks to at least equivalent loading capacity combined with higher separation efficiency, and better stability characteristics. Additional advantages are increased retention, essential for the analysis of very volatile substances, and increased elution temperature, providing a basis for direct water injection.We observe that TZ (the separation number) drops to roughly 50% when the film thickness is increased by a factor of 300 from 0.025 to 8.0 μm, provided TZ is measured with a standard flow of hydrogen. The reduction is only 30% when the thick-film colums are run with individual optimization with nitrogen as a carrier gas. In contrast to standard columns, very thickly coated columns show slightly increased separation efficiency with nitrogen at drastically reduced flow rate. The HETP increases very slightly in the indicated range of flim thickness. This contradicts widespread theoretical expectations, which probably account for the fact that very thick coatings have so far been neglected. Since the preparation of very thick coatings involves some deviations from the standard procedure, complete and detailed instructions are given.
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    Immobilization of vinylated OV-17 and OV-1701 based on combined surface bonding and crosslinking (1983)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 153-155 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary, glass ; Immobilization of moderately polar phases ; Combination of surface bonding and crosslinking ; Vinyl groups in the support surface ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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    URL: http://dx.doi.org/10.1002/jhrc.1240060307
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    Sample introduction in capillary gas-liquid chromatography - column overloading (1983)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 185-188 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Injection ; Inlets ; Volume overloading ; Concentration overloading ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 2 Ill.
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    URL: http://dx.doi.org/10.1002/jhrc.1240060404
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    Application of capillary gas chromatography to automated on-line quantitative analysis of solvent vaporsPortions of this paper were presented at the 21st ASTM E-19 Meeting, October 11-13, 1982, New Orleans, Louisiana. (1983)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 189-192 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary column ; Automated analysis ; Solvent vapor ; Gas sampling ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Solvent vapors in air may be measured with capillary gas chromatographic columns. By using large diameter columns and sample loops of approximately the same internal diameter, the column may be connected directly to the gas sampling valve. This approach eliminates the use of a splitter or cryogenic trapping and allows low levels to be measured. By operating the column at high velocity, column efficiency is sacrificed for increase in speed.
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    Comparison of retention data measured on packed and capillary columns (1983)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 279-281 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary column, glass ; Packed column ; Retention data ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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    URL: http://dx.doi.org/10.1002/jhrc.1240060513
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    Cryogenic retention mechanism of some si-or bonded stationary phases: Comparison with conventional coated stationary phases (1983)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 281-282 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Si-OR, bonded stationary phase ; Change of physical state ; Retention mechanism ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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    URL: http://dx.doi.org/10.1002/jhrc.1240060514
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    Cold trapping of volatile organic compounds on fused silica capillary columns (1983)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 292-299 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Fused silica capillary columns ; GC/MS/DS ; Cryotrapping of organics ; Cryofocusing of organics ; Trace organic analysis ; Priority pollutants ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A 30 m, 0.25 mm ID, fused silica capillary column at temperatures from -60 to -100°C has been shown to be a quantitative trap for organic compounds with volatilities ranging from that of 1, 1 -dichloroethene that of chlorobenzene. This type of “whole column cryotrapping” provided sharp peaks (peak width approximately 4-7 seconds) for all compounds at a trapping temperature of -80°C and with high carrier gas pressures and linear velocities (30 psi and 110 cm/s, respectively). Whole column cryotrapping possesses great simplicity, chromatographic efficiency (no trapping loop connections), and a built-in indicator of quality assurance for trapping efficiency (i.e., peak shape). These advantages are extremely attractive and are indicative of the fact that the potential of this approach has not yet been fully appreciated.
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    Determination of monosodium glutamate enantiomers by chiral phase capillary gas chromatography (1983)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 510-511 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Optically active compounds ; Determination of trace amounts ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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    On-column injection for fused silica capillary gas chromatography using a rotary valve (1983)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 561-563 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Fused silica capillary ; On-column injection ; Rotary valve ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 3 Ill.
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    Optimized injection for determination of free phenols by gas chromatography using fused silica columns (1983)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 6 (1983), S. 564-565 
    Details
    ISSN: 0935-6304
    Keywords: Gas chromatography ; Capillary, fused silica ; Splitless injection ; Trace analysis ; EPA phenols ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 3 Ill.
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    URL: http://dx.doi.org/10.1002/jhrc.1240061006
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    Biochemistry of the polyamines (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Cell Biochemistry and Function 1 (1983), S. 131-140 
    Details
    ISSN: 0263-6484
    Keywords: Biochemistry ; polyamines ; putrescine ; spermidine ; spermine ; ornithine decarboxylase ; biosynthesis ; cell proliferation ; oxidized polyamines ; Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Medicine
    Notes: The naturally-occurring polyamines exist in the free form, as N-acetyl derivatives and bound to protein. Their biosynthesis is subject to sensitive control, particularly of ornithine decarboxylase. This enzyme may be multifunctional and a key regulatory protein. Studies, principally with selective inhibitors, have elucidated the roles of polyamines in cell proliferation. Oxidized polyamines, in contrast, can be potent mitotic inhibitors. These effects are reviewed in terms of their chemistry and biochemistry. Their principal distinctions are that they can be made or degraded intracellularly, they can associate electrostatically with macromolecules by means of their spaced cationic groups, and these can be readily converted to covalent bonds.
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    Gaussian basis sets for the fourth-row main group elements, In-Xe (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 181-186 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Gaussian basis sets, consisting of 15 s-type, 11 p-type, and 6 d-type functions, for the fourth-row main group elements, In-Xe, are presented. In order to compare these basis sets with larger ones, calculations have been performed in I2 and TeO2.
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    Energetics and structure of the hydrated gaseous halide anionsThis work was suported by NSF grant No. CHE-7826623. (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 283-293 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Energetics and geometries for the hydrated gaseous halide anions have been computed from a simple model in which the molecular dipole of water was composed of two parts, one due to a lone pair on oxygen (60%) and the rest to formal charges on the nuclei. The calculations were made for both the symmetric and nonsymmetric structures. A variety of structures were used to compute potential energies and distances with up to six water molecules. The total energy consisted of a sum of electrostatic, polarization, dispersion, and repulsion terms. Various sets of repulsive potential parameters, ranging from those determined from molecular beam experiments to those determined using experimental ion-water distances or energies, have been employed to compute repulsive interaction energies. It was found that the range parameters play a significant role in deciding the magnitudes of the distances and energies, as the latter are most sensitive to them. It was also shown that with a simple correlation scheme the consistency of the experimental energies and distances can be tested separately without using repulsive potential parameters from other sources. It also suggests that a range of parameters can be used to compute repulsion energies. Despite the fact that the model is greatly simplified, the agreement of both the predicted ion-oxygen distances and energies with both experiment and other calculations is excellent. A detailed analysis of our calculation suggests that the negative ion clusters with one to three water molecules contain symmetric orientation of water molecules, while those with more than three may contain asymmetric orientations of water molecules or a mixture of both. From the log-log plots of hydration energies versus (R + radius of water molecule), we have proposed empirical expressions of the type ΔEn-1,n = 10·0x (R + 1.38)-y with both Pauling's and Ladd's radii for univalent ions with which stepwise hydration energies of the latter can be predicted if we know thier radii. The values predicted for the alkali cations are in excellent agreement with the experimental and theoretical values, indicating the consistency of the simple model.
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    Uracil-4-Hydroxyuracil tautomerism revisited (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 345-349 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The tautomerism of the uracil-4-hydroxyuracil system is examined with the 3-21G basis set and full geometry optimization using gradient techniques. Single-point calculations at the 6-31G level were also done and the results compared with the 2-pyridone-2-hydroxypyridine system. The best ΔE(taut) obtained in this work is 74.1 kJ/mol.
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    Masthead (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983) 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
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    URL: http://dx.doi.org/10.1002/jcc.540040101
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    An ab initio study of the relative stabilities of the isomers of CH2N2 and SiH2N2 (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 1-8 
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    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Ab initio SCF calculations of the equilibrium geometries have been carried out on nine possible isomers of MH2N2, where M = C or Si, and compared with the results of MNDO calculations. The results for the carbon compounds are in good agreement with available experimental data, but in the case of the silicon compounds, the molecules are predicted to be unstable with respect to decomposition to SiH2 and N2. The inclusion of electron correlation at the MP3 level does not alter the order of the relative stabilities, although the importance of the correlation contribution varies substantially between the different isomers.
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    Computer enumeration and generation of benzenoid hydrocarbons and identification of bay regions (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 23-32 
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    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A computer-oriented algorithm is developed for enumerating and generating all rigorously planar benzenoid hydrocarbons. An additional algorithm is also developed for identification and enumeration of carcinogenic bay regions. The results are reported for undisrupted benzenoid structures up to ten fused rings. The reported numbers of isomeric benzenoids do not agree with the results in the literature, because other authors included in their considerations some polyhexes which are not strictly planar structures (e.g., helicenes) or which represent rings of hexagons (e.g., circulenes). The reported results for enumeration of bay regions fully agree with those of Balasubramanian et al.
    Additional Material: 10 Ill.
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    URL: http://dx.doi.org/10.1002/jcc.540040105
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    Digital emulation of analog computer techniques for the solution of kinetic systems (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 58-67 
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    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A low-cost microcomputer and package of assembly language routines has been developed to emulate the structure and performance of a large analog computer. The advantages of the analog computer, as implemented in this scheme, include (1) a significant reduction in the programming effort involved in modeling complex dynamic systems and (2) the control of the simulation and model parameters in a completely interactive and flexible manner. The symbolic nomenclature and schematic representations involving devices, such as integrators, comparators, multipliers, and function generators, offers a powerful alternative to the more conventional numerical methods, that is, to provide very simply the solutions to large systems of differential equations. This approach invariably leads the user to a more thorough understanding of the dynamic character of the system. The technique is illustrated using a chemical kinetics example involving the simulation of laser-induced fluorescence. The results of this work have provided an assessment of a systematic error that occurs when using induced resonance fluorescence to measure OH concentrations in the troposphere of the earth.
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    The thioketone-enethiol tautomerism of aliphatic thiocarbonyls: An ab initio study (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 104-109 
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    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Approximate minimum energy reaction paths have been calculated for two thioketone-enethiol tautomeric systems using an ab initio SCF-MO method. The calculations indicate nearly equal stabil ties of the isolated tautomers in both systems and an energy barrier of ca. 85 kcal/mol for their interconversion. This barrier is expected to be significantly lower in solution as a result of solvent-solute interactions.
    Additional Material: 5 Ill.
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    URL: http://dx.doi.org/10.1002/jcc.540040114
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    A study by molecular mechanics of the geometric isomers of benzene hexachloride, benzene tetrachloride, and naphthalene tetrachloride (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 114-122 
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    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The MM2 molecular mechanics force field, as modified for halogens, is able to predict the structures, dipole moments, and energies of the isomers of benzene hexachloride. For benzene tetrachloride and naphthalene tetrachloride the field exaggerates the stability of conformers with axial chlorine, but gives satisfactory results if the field is modified to allow for interaction between electronegative substituents and the π electrons.
    Additional Material: 2 Ill.
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    Announcement (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 124-124 
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    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540040118
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    Electronic structure of UH, UF, and their ions (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 127-135 
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    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A relativistic effective core potential (REP) has been generated for the uranium atom and used in self-consistent-field calculations of the A states of UH, UF, and their ions. Energy curves were calculated at the base configuration level which ensures the dissociating atoms are described by Hartree-Fock wavefunctions. The electronic bonding of these molecules is found to be similar to that of comparable alkaline-earth hydrides and fluorides. The uranium 6p, 6d, and 5f orbitals retain their atomic character but the orbitals extend into the bonding region and are distorted by overlap repulsion and electrostatic effects. Nonetheless, the atomic energetic coupling determines that low energy states will have the maximum spin multiplicity and maximum orbital angular momentum projection consonant with the charge-transfer bonding.
    Additional Material: 4 Ill.
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    URL: http://dx.doi.org/10.1002/jcc.540040202
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    Computation of electron repulsion integrals using the rys quadrature method (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 154-157 
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    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Following an earlier proposal to evaluate electron repulsion integrals over Gaussian basis functions by a numerical quadrature based on a set of orthogonal polynomials (Rys polynomials), \documentclass{article}\pagestyle{empty}\begin{document} $$ (\eta \eta \parallel \eta \eta) = 2(\rho/\pi)^{1/2} \sum\limits_{\alpha = 1, N} I_x(u_{\alpha})I_{y}(u_{\alpha}) I_z(u_{\alpha})W_{\alpha} $$ \end{document} a computational procedure is outlined for efficient evaluation of the two-dimensional integrals Ix, Iy, and Iz. Compact recurrence formulas for the integrals make the method particularly fitted to handle high-angular-momentum basis functions. The technique has been implemented in the HONDO molecular orbital program.
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    URL: http://dx.doi.org/10.1002/jcc.540040206
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    The use of CNDO/force and compliance constant methods in evaluating quadratic potential functions of carbonyl and formyl fluorides (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 175-180 
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    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: CNDO/Force and compliance constant methods were applied to define general quadratic potential functions for F2CO and HCOF. A satisfactory set of compliants was obtained by suitably scaling down the stretching and stretch-stretch elements of the initial force constant matrix, evaluated by the CNDO/force approach, followed by fitting the compliants to available experimental data.
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    URL: http://dx.doi.org/10.1002/jcc.540040209
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    A new treatment of the vibration-Rotation eigenvalue problem for a diatomic molecule (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 218-225 
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    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The problem of the determination of the vibration-rotation eigenvalue in diatomic molecules is considered. An eigenvalue equation totally independent from the eigenfunction is written for any potential, analytical or numerical. This equation uses uniquely the vibration-rotation canonical functions; its resolution is reduced to that of a simple and classical numerical problem. Examples of numerical applications for analytical (Morse) and numerical potentials are presented. It is shown that the vibrational eigenvalues deduced from the eigenvalue equation are within 10-6 cm-1 of the exact values. Comparison with conventional methods are presented and discussed.
    Additional Material: 7 Tab.
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    URL: http://dx.doi.org/10.1002/jcc.540040212
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    Molecular symmetry. IV. The coupled perturbed Hartree-Fock methodThis work was supported by the Director, Office of Energy Research, Office of Basic Energy Sciences, Chemical Sciences Division of the U. S. Department of Energy under Contract No. DE-AC03-76SF00098 and by the National Science Foundation under Grant No. CHE-7721305. (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 234-240 
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    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Symmetry methods employed in the ab initio polyatomic program HONDO are extended to the coupled perturbed Hartree-Fock (CPHF) formalism, a key step in the analytical computation of energy first derivatives for configuration interaction (CI) wavefunctions, and energy second derivatives for Hartree-Fock (HF) wavefunctions. One possible computational strategy is to construct Fock-like matrices for each nuclear coordinate in which the one- and two-electron integrals of the usual Fock matrix are replaced by the integral first derivatives. “Skeleton” matrices are constructed from the unique blocks of electron-repulsion integral derivatives. The correct matrices are generated by applying a symmetrization operator. The analysis is valid for many wavefunctions, including closed- or open-shell spin-restricted and spin-unrestricted HF wavefunctions. To illustrate the method, we compare the computer time required for setting up the coupled perturbed HF equations for eclipsed ethane using D3h symmetry point group and various subgroups of D3h. Computational times are roughly inversely proportional to the order of the point group.
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    Orbital photography (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 276-282 
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    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A scheme is presented that enables photographic representation of the (two-dimensional) surfaces of (three-dimensional) molecular orbitals and electron density functions. The algorithm has been implemented by a program which is completely general and computationally efficient.
    Additional Material: 6 Ill.
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    URL: http://dx.doi.org/10.1002/jcc.540040219
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    Molecular mechanics studies of enthalpies of formation and strain energies of azoxyalkanes (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 308-312 
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    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A force field has been developed, on the basis of available experimental and partial retention of diatomic differential overlap (PRDDO) data, to permit molecular mechanics calculations on azoxyalkanes. The calculated structures and enthalpies of formation are in fair agreement with experimental results. The calculated enthalpies of formation and strain energies are compared with the corresponding quantities for analogous azoalkanes.
    Additional Material: 7 Tab.
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    URL: http://dx.doi.org/10.1002/jcc.540040305
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    Theory of the radiative lifetime of the 3B1 state of SO2 (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 337-344 
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    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Interchange and many-body perturbation theory are applied to the calculation of the radiative lifetime of the 3B1 state of SO2. The radiative lifetime of 3B1 SO2 is predicted to be 7.6 msec, in excellent agreement with the experimental collision-free phosphorescence lifetime. As a separate calculation, interchange perturbation theory is used to determine the radiative lifetime of the 1A1 state of CH2.
    Additional Material: 3 Ill.
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    URL: http://dx.doi.org/10.1002/jcc.540040308
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    Energetics of the neighbor exclusion model of intercalation (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 333-336 
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    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The nearest-neighbor exclusion model for intercalation was studied using an energetical approach. It was shown that creation of the intercalation site in the exclusion model corresponds to the same energetical destabilization of the structure as in the standard model of intercalation. The stability of the intercalation complex formed in the case of the exclusion model is lower by 68 kcal/mol as compared with the standard model, but geometrical structures of both complexes are very similar. The electrostatic molecular potential method was also used to further characterize the intercalation site formed within both models of intercalation.
    Additional Material: 4 Ill.
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    URL: http://dx.doi.org/10.1002/jcc.540040307
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    Nonrelativistic and quasirelativistic model potential calculations on AgH and Ag2 (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 350-361 
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    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The major relativistic effects are included into the model potential (MP) method of Bonifacic and Huzinaga. The effects are incorporated on the level of Cowan and Griffin's relativistic Hartree-Fock (RHF) method. The model potential parameters are determined using the results of nonrelativistic Hartree-Fock (NHF) and RHF calculations. A new scheme of selection of the basis functions for use in atomic and molecular MP calculations is proposed. To obtain agreement with the Hartree-Fock calculations on AgH and Ag2, the 4p shell has to be included explicitly in the MP calculations. The explicit treatment of the 4p electrons and the resulting reduction of the core size are necessary in order to overcome difficulties with approximate representation of the large 4p-4d core-valence interactions on the MP level.
    Additional Material: 5 Ill.
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    URL: http://dx.doi.org/10.1002/jcc.540040310
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    Isotope effects in molecular mechanics (MM2). Calculations deuterium compounds (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 399-403 
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    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Parameters have been derived so as to enable the inclusion of deuterium in the MM2 molecular mechanics force field. Several compounds were studied and the results are compared with experiment. The results are never qualitatively wrong, but the accuracy ranges from excellent to only fair. They are quite good for hydrocarbons, but less so for ketones.
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    URL: http://dx.doi.org/10.1002/jcc.540040315
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    Three-electron bonds. III. Phosphorus and chlorine σ* radical cations (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 404-409 
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    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The radical cations H3PPH3+⋅, H3PSH2+⋅, H3PClH+·, and HClClH+· have been studied by ab initio molecular-orbital theory. An increasing tendency to adopt trigonal bipyramidal (TBP) gemoetries is observed for the phosphorus radicals with sulfur and chlorine ligands. The three-electron bond dissociation energies are calculated to be between 7 and 31 kcal mol-1. The dependence of these bond energies on the ionization potentials for the neutral hydrides is illustrated, and the deformation of phosphorus σ* radicals towards TBP structures is discussed.
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    URL: http://dx.doi.org/10.1002/jcc.540040316
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    Computer-assisted pseudorotation analysis of five-membered rings by means of proton spin-spin coupling constants: Program PSEUROT (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 428-437 
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    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A computer method for the calculation of the pseudorotational parameters in five-membered rings from vicinal proton spin-spin coupling constants is described. Some typical problems met in practice are discussed. Applications of the program in the conformational analysis of some substituted cyclopentanes are presented.
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    Ab initio study of catalyzed and uncatalyzed amide bond formation as a model for peptide bond formation: Ammonia-Glycine reactions (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 449-460 
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    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: As a model reaction for peptide and bond formation, the SN2 reactions between glycine and ammonia have been studied with and without amine catalysis: \documentclass{article}\pagestyle{empty}\begin{document}$${\rm NH}_3 + {\rm NH}_2 {\rm CH}_2 {\rm COOH} + ({\rm NH}_3 ) \to {\rm NH}_2 {\rm CH}_2 {\rm CONH}_2 + {\rm H}_2 {\rm O} + ({\rm NH}_3 )$$\end{document} using ab initio molecular-orbital methods. For each of the catalyzed and uncatalyzed reactions, two reaction mechanisms have been examined: a two-step and a concerted mechanism. The stationary points of each reaction, including intermediate and transition states, have been identified and free energies calculated for all geometry-optimized reaction species to determine the thermodynamics and kinetics of the reaction. The calculations demonstrate that a second ammonia molecule catalyzes amide bond formation, and that the two-step mechanism is more favorable than the concerted one for the catalyzed reaction, while for the uncatalyzed reaction both mechanisms are competitive.
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    The propagation of basis-set error and geometry optimization in ab initio calculations. II. Correlation between the balance of Gaussian basis sets and calculated molecular properties (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 482-487 
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    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Basis-set balance parameters, defined in terms of various projections of an abstract force vector in the space spanned by the logarithms of orbital exponents, are evaluated for a sample of 100 Gaussian basis sets. These basis sets are taken from a random Gaussian distribution of bases, centered on the best energy, fully variational uniform quality (UQ) atomic orbital (AO) basis sets. With each basis geometry optimization has been carried out for model molecule dimethyl sulfoxide, the wavefunction of which molecule is exceptionally sensitive to basis-set errors. Correlations between the balance of basis sets and calculated molecular properties are analyzed.
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    URL: http://dx.doi.org/10.1002/jcc.540040405
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    A theoretical study of α-substituted isopropyl and cyclopropyl anions (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 513-523 
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    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Ab initio molecular orbital theory has been used to probe the effect of the substituent X on the structures, strain energies, stabilization energies, inversion barriers, and proton affinities of carbanions CH3CX CH3- and cis-C3H4X-, where X = H, F, CN, and NC. All geometries have been optimized with a 3-21G basis set, and the parent anions (X = H) were also optimized with the same basis set with a diffuse function added (i.e. the 3-21 + G basis set). The anions, with the exception of the α-cyanoisopropyl anion, are pyramidal. The out-of-plane angle, α, for the pyramidal anions decreases in the order F 〉 H ≈ NC 〉 CN, and the barriers to inversion follow the same order with the cyclopropyl anions consistently having higher barriers than the isopropyl anions. The substituents strongly stabilize the anions with the stabilization energy following the order CN 〉 NC 〉 F. The cyano group slightly reduces the strain energy of cyclopropane, but the isocyano and fluoro substituents are weakly and strongly destabilizing, respectively. The pyramidal cyclopropyl anions are less strained than the cyclopropanes except when the substituent is a cyano group where the strain energies are reversed but are very similar. The planar anions all have higher strain energies than the cyclopropanes.
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    Faster finite-difference calculations of molecular properties (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 552-555 
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    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A very simple yet effective device for reducing the number of self-consistent-field (SCF) cycles in central finite-difference calculations of molecular properties is presented. The efficiency of this is demonstrated by MINDO/2 calculations of the force constants of a variety of molecules. The device consists of using information about the wavefunction at two values of a perturbation parameter to provide an estimate of the wavefunction at a third. This estimate is then used as an initial guess in an SCF procedure. The underlying theory is discussed and applications to other problems are suggested.
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    URL: http://dx.doi.org/10.1002/jcc.540040413
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    Ab initio evaluation of absorption and emission transitions for molecular solutes, including separate consideration of orientational and inductive solvent effects (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 567-577 
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    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: An ab initio computation procedure to obtain electronic transition wave numbers in solution is presented and discussed. The continuum description of the bulk solvent is adopted, and solute-solvent interaction is reduced to a closed-form interaction operator added to the solute Hamiltonian. The resulting Schrödinger equations are solved variationally. No limitations are imposed on the shape of the solvent cavity or on the level of accuracy of the ab initio procedure.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540040416
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    Molecular mechanics, by Ulrich Burkert and Norman L. Allinger, published by the American Chemical Society, 1982. 339 pages, $64.95. (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 605-605 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540040420
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  • 85
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    MNDO calculations of proton and methyl-and ethyl-cation affinities of neutral carbon, nitrogen, and oxygen bases (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 594-604 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Proton affinities (PA) of 80 neutral bases were calculated using the semiempirical molecular orbital procedure MNDO. These were compared with the corresponding experimental and, where available, ab initio STO-3G and 4-31G data. For the 12 bases studied which led to ions which were not hyperconjugatively stabilized, the mean absolute error between the calculated and experimental values was 7.2 kcal mol-1. However, a plot of these data revealed a clear tendency of MNDO to underestimate the PAs of the more basic molecules. Where hyperconjugative stabilization of the ion was possible, the calculated PAS were underestimated by a further 7-10 kcal mol-1 for each attached alkyl group. Calculated and observed methyl-and ethyl-cation affinities were compared for 18 bases with qualitatively similar results.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540040419
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  • 86
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    Koopmans' theorem ionization potentials of methyl and silyl halides, chalcogenides, amines, and phosphines: An ab InitioSCF study (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 9-14 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Koopmans' theorem ionization potentials have been calculated for a series of hydrides, methyls, and silyls HnX, (CH3)nX, and (SiH3)nX (X = F, Cl, n = 1; X = O, S, n = 2; X = N, P, n = 3), together with some mixed species (MH3)nXH3-n (X = N, P; M = C, Si) using ab initio SCF methods. The calculated values give excellent agreement with experimental values without the inclusion of d functions. For the chlorides, HCl, CH3Cl, and SiH3Cl, the values vary rather little over a wide range of basis sets, and are unaffected by the inclusion of d functions.
    Additional Material: 5 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540040103
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  • 87
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    Restricted Hartree-Fock approximation. II. Computational aspects of the direct minimization procedure (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 41-47 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A RHF energy minimization procedure based on the treatment outlined in Part I of this series of articles is presented. Test calculations performed on several closed- and open-shell systems show that the present procedure is definitely superior to the conventional SCF methods. In particular, the convergence of this procedure is ensured, the rate of convergency is high, and the computational cost of each cycle is low.
    Additional Material: 5 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540040107
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  • 88
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    Ab initio studies on calicene (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 53-57 
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    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Optimum geometries of planar and 90°-twisted C2v calicene are calculated with single-configuration STO-3G and 3-21-G wavefunctions. The barrier to ring-ring rotation is computed. Bond alternation is pronounced in the planar form and decreases in the twisted form, while dipolar character increases on twisting.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540040109
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  • 89
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    Comparison of RHF, NDDO, and MOM molecular one-electron expectation values calculated using weighted and unweighted STO-NG (ω) basis functions (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 48-52 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The effect of basis functions on molecular one-electron property expectation values calculated by approximate methods is examined using weighted and unweighted least-squares Gaussian-type orbital function expansions of Slater-type orbital functions.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540040108
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  • 90
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    Ab initio studies of a proposed mechanism for N-Nitrosamine formation (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 68-72 
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    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The geometry of a proposed intermediate (α-dialkylamino nitrite ester) of N-nitrosamine synthesis from nitrites is studied by ab initio SCF methods. The energy of a zwitterion is calculated and found to be high.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540040111
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  • 91
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    Electronic Resource
    Ground states of molecules. 56. See Part 55 in this series: M. J. S. D. Dewar and S. Olivella, J. Am. Chem. Soc., 101, 4958 (1979).MNDO calculations for molecules containing sulfur (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 84-103 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: MNDO has been extended to sulfur, but without inclusion of 3d AOs. Calculations are reported for heats of formation, geometries, dipole moments, and ionization energies of a variety of sulfur-containing molecules. The average discrepancy between calculated and observed heats of formation is larger than for compounds of other elements, a difference probably due, at least partly, to the lower accuracy of the thermochemical data for sulfur compounds. The calculated dipole moments agree well with experiment as do the calculated ionization energies, except for those corresponding to ionization from sulfur “lone-pair” orbitals which are too high by ca. 1 eV, probably as a result of the neglect in NDDO of interactions between inner and valence shell orbitals. As in the case of other third-period elements, the calculated heats of formation of compounds of sulfur in its higher valence states (SIV, SVI) were too positive by large amounts, due presumably to the neglect of 3d AOs.
    Additional Material: 10 Tab.
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    URL: http://dx.doi.org/10.1002/jcc.540040113
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    Progress in theoretical organic chemistry, volume 3, L. Radom et al. Elsevier, New York, 1982. Price: $103 (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 123-123 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540040117
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  • 93
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    Masthead (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983) 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540040201
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  • 94
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    Standard deviation in reduced errors (SDRE): A criterion to assess the relative overall quality of approximate wavefunctions (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 150-153 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The standard deviation in reduced errors (SDRE) quantitatively measures the similarity between an approximate and exact wavefunction. It is the Euclidean distance between the vector of the one-electron property expectation values calculated using the approximate and exact expectation values.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540040205
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  • 95
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    Dipole polarizability derivatives calculated by the Kirkwood method (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 170-174 
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    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Derivatives, with respect to the symmetry coordinates, of the components of the dipole polarizabilities of HF, H2O, and CH4 are calculated using the Kirkwood method and a generalization of that method. The results for the bond-stretching derivatives are in reasonable agreement with those found by finite field calculations; those for angle changes are of the correct sign, but their magnitudes are in poor agreement with the finite field ones. The results are also analyzed using a four-parameter bond polarizability model.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540040208
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  • 96
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    Properties of excited states of aromatic rings containing nitrogen (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 410-418 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Quantum chemical calculations with the semiempirical molecular orbital (MO) method SINDO1 were performed on excited states of the following five- and six-membered heterocycles containing nitrogen: imidazol, pyrazol, pyridine, pyridazine, pyrimidine, pyrazine, and s-triazine. The geometries and adiabatic excitation energies of T1, S1, S2 were calculated. We also present charges, bond orders, and dipole moments. Consequences of these results for UV spectroscopic data are discussed.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540040317
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  • 97
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    Masthead (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983) 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540040401
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  • 98
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    Theoretical conformational analysis of the Gramicidin a transmembrane channel. I. Helix sense and energetics of head-to-head dimerization (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 461-469 
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    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Conformational energy calculations are presented for the head-to-head dimerized β helices for Gramicidin A transmembrane channel structures. The calculations take into account both left- and right-handed β helices, and various side-chain conformations. The energetics of the dimerization is studied by considering various docking geometries. It is concluded from these vacuum-energy calculations that the lowest energy conformation for the channel dimer is that comprised of left-handed β helices.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540040403
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  • 99
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    Substituent effects on the charge density in the formyl group (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 15-22 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: SCF wavefunctions with similar extended Gaussian bases for the series HCOX with X = H, OH (syn and anti), NH2, CN, and F yield closely similar charge deformation density maps in the formyl region of all six molecules. The differences, measured by moments of partitioned atomic deformation densities, correlate almost linearly with the Hammett substituent parameters σI and σR of the several substituents X. However, systematic deviations, especially in the carbon fragment, suggest the need for modified values of the inductive parameters σI for the correlation of these molecular charge densities.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540040104
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  • 100
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    Restricted Hartree-Fock approximation. I. Techniques for the energy minimization (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 33-40 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: We present a new procedure for direct minimization of the RHF energy, which presents advantages over SCF methods with respect to convergence rate and computational cost. In this procedure we combine several techniques with the aim of obtaining best directions and step lengths for the iterative search for a minimum of the energy. In this article we develop the theory. Therefore, we analyze the variational function; we present a short description of the minimization techniques and we discuss in detail the way in which they are to be used. The computational aspects of the procedure will be treated in the following article.
    Additional Material: 2 Ill.
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    URL: http://dx.doi.org/10.1002/jcc.540040106
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