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  • Physical Chemistry  (75)
  • Atomic, Molecular and Optical Physics  (69)
  • Wiley-Blackwell  (144)
  • Cambridge University Press
  • 1980-1984  (144)
  • 1940-1944
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  • Wiley-Blackwell  (144)
  • Cambridge University Press
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Year
  • 1
    Electronic Resource
    Electronic Resource
    Catecholamine interaction with anionic sites - A model study (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 1225-1231 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Interactions of catecholamines with acidic sites in the biophase are likely to be involved in the control of the receptors activity as well as in storage and transport mechanisms. In view of the importance of the phenomena a model study of ethanolamine-phosphate complexes was made. The electrostatic interaction energy surface was calculated in the charge density multipole expansion approximation with terms up to quadrupole. The consecutive minimal energy conformation shows the importance for the interaction with the biophase of the catechol ring steric and electronic relation to the side chain.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560200607
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  • 2
    Electronic Resource
    Electronic Resource
    Implications of aminoacyladenylate conformations in the prebiotic polypeptide synthesis (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 139-148 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Aminoacyladenylates play a central part in both protein enzymatic and polypeptide prebiotic synthesis. Previous general studies on aminoacyladenylate conformations were extended to some aspects related to polypeptide prebiotic synthesis. Major conclusions drawn from these quantum mechanical PCILO calculations are: (1) In the presence of an ammonium group the glycylphosphate system forms a double seven-membered ring. This folded conformation possesses an important rigidity. This occurs in neutral or acidic solutions. It agrees with experimental observations showing that there is no polymerization in this case, in the absence of catalyst. Thus the catalytic part of montmorillonite clays, which can break the ring by compensation of the anionic and cationic charges, can be understood. (2) When the amine group remains in its neutral form (in basic solutions), numerous stereo structures are allowed for the glycylphosphate stem, among which a ring of weak stability. This is still in good agreement with the observation of polycondensation at high pH without catalyst. (3) The phosphate linking system is flexible enough to allow the extension of the polypeptide chain between the clay layers. This is in accordance with the mechanism proposed by Paecht-Horowitz in which the phosphate is locked on the edge of the montmorillonite sheet.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560200712
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  • 3
    Electronic Resource
    Electronic Resource
    Investigation of tertiary structure of a series of DNA compact forms by the small-angle X-ray scattering methodPresented at the International Conference on Quantum Chemistry, Biology, and Pharmacology held at Kiev, U.S.S.R., September 1978. (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 813-817 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: This work describes the investigation of the space organization of DNA compact forms and DNA-protein complexes by the small-angle x-ray scattering method. A plane texture was disclosed in dehydrated DNP films. Compact DNA particles formed in the presence of poly(ethylene glycol) reveal ordered structures having a periodicity of 84 Å. Various morphological forms of crystals of CTA-DNA were used to obtain small-angle x-ray patterns of the single-crystal type.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560170420
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  • 4
    Electronic Resource
    Electronic Resource
    Theoretical investigation of the electrophilic attack. IX. Ab initio study of the C2H4 · HF molecular complexFor Part VIII, see Ref. 1. (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 631-637 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Several configurations of the C2H4 · HF molecular complex were studied using the 4-31G basis set. The most stable configuration was found to be the π hydrogen bonded complex. For this structure the interaction energy was computed employing a double-zeta basis plus polarization functions. The changes in electronic properties of the components C2H4 and HF due to complex formation were discussed.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560220312
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  • 5
    Electronic Resource
    Electronic Resource
    Conformational and MO studies of hydroxy-2-aminotetralins (1983)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 23 (1983), S. 1121-1133 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Attempting to explain the differences in the pharmacological profiles of the isomeric monohydroxy-and dihydroxy-2-aminotetralins (DHAT) which are potent dopaminergic agonists we have calculated the conformational energies of 2-aminotetralin and its N,N-dipropyl derivative using the QCFF/Pi and PCILO methods. Molecular electrostatic potential (MEP) maps based on ab initio (STO-3G) wave functions were computed for both dihydroxytetralins. Root-mean-square (rms) deviations from steric congruence between the enantiomeric 5,6- and 6,7-DHAT based either on atomic centers or on the minima in MEP near the putative points of attachment to the receptor are small, but may nevertheless be sufficient to cause differences in activity on subtypes of the dopamine receptor. N,N-dipropyl substitution influences the conformational energies of the skeleton and the preferences in the orientation of the propyl groups in the isomeric DHAT may be important for the interaction with the receptor. The HOMO energies of the isomeric HAT and DHAT do not correlate with their potencies.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560230404
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  • 6
    Electronic Resource
    Electronic Resource
    Atmospheric photodissociation lifetimes for nitromethane, methyl nitrite, and methyl nitrate (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Chemical Kinetics 12 (1980), S. 231-240 
    Details
    ISSN: 0538-8066
    Keywords: Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Atmospheric photodissociation rate coefficients and photodissociation lifetimes for nitromethane, methyl nitrite, and methyl nitrate were calculated as a function of altitude from their measured visible and near ultraviolet photoabsorption cross sections at 298 K. The lifetime of methyl nitrite is nearly independent of altitude and is approximately 2 min. From 0 to 50 km the lifetime of nitromethane varies from 10 to 0.5 hr, while that of methyl nitrate changes from 5.3 to 0.09 days, respectively.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/kin.550120404
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  • 7
    Electronic Resource
    Electronic Resource
    Basic hydrolysis of glyceryl nitrate esters. III. Trinitroglycerin (1984)
    New York, NY : Wiley-Blackwell
    International Journal of Chemical Kinetics 16 (1984), S. 1027-1051 
    Details
    ISSN: 0538-8066
    Keywords: Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Kinetics of the basic hydrolysis of glyceryl trinitrate (TNG) were investigated in CO2-free aqueous calcium hydroxide solutions. The hydrolysis reactions were carried out in a temperature controlled reactor vessel with provision for continuous N2 sparging of the reaction mixture. TNG hydrolyzed via second-order reaction at 25°C, 18°C, and 10°C. The activation energy of the hydrolysis reaction of TNG was calculated from the kinetic data and found to be equal to 27.53 kcal/mol. The major products of the hydrolysis of TNG in solution of calcium hydroxide were calcium nitrate and calcium nitrite, accounting for approximately 50% of the degradation products. The minor identified products such as calcium oxalate and nitrate esters amounted to approximatey 6% of the products. The remaining 30% of the isolated products was a mixture of calcium formate, a nitrate ester, and unidentified volatiles, polymerlike substances, and other organic residue.
    Additional Material: 11 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/kin.550160808
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  • 8
    Electronic Resource
    Electronic Resource
    Basic hydrolysis of glyceryl nitrate esters. I. 1-glyceryl and 2-glyceryl nitrate esters (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Chemical Kinetics 14 (1982), S. 903-917 
    Details
    ISSN: 0538-8066
    Keywords: Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Kinetics of the basic hydrolysis of 1-glyceryl mononitrate (1-MNG) and 2-glyceryl mononitrate (2-MNG) were investigated in CO2-free aqueous calcium hydroxide solutions. The hydrolysis reactions were carried out in a temperature-controlled reactor vessel with provision for continuous N2 sparging of the reaction mixture. Both glyceryl nitrate esters hydrolyzed via second-order reaction at 25°C. 2-MNG in calcium hydroxide solution isomerized to 1-MNG, which subsequently hydrolyzed to form NO3-. In strongly basic aqueous solutions of NaOH (30%), 2-MNG is converted to glycidol and NO3-.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/kin.550140809
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  • 9
    Electronic Resource
    Electronic Resource
    Pyridiniumchlorochromate oxidations: Studies on the kinetics and substituent effect in the oxidation of aniline in nonaqueous systems (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Chemical Kinetics 14 (1982), S. 977-984 
    Details
    ISSN: 0538-8066
    Keywords: Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Pyridiniumchlorochromate (PCC) oxidizes aniline and substituted anilines except nitro anilines smoothly in chlorobenzene-nitrobenzene mixtures in the presence of dichloroacetic acid. The reaction has unit dependence on each of the aniline, PCC, and dichloroacetic acid concentrations. Electron-releasing substituents accelerate the reaction, whereas electronwithdrawing groups retard the reaction, and the rate data obey Hammett's relationship. The reaction constant ρ is -3.75. Azobenzene and p-benzoquinone have been obtained as products. The observed experimental data have been rationalized in terms of the formation of an intermediate complex involving PCC-amine undergoing a rapid decomposition to products.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/kin.550140903
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  • 10
    Electronic Resource
    Electronic Resource
    Chemiluminescence simulation method for the evaluation of the termination rate constant for 2-cyanopropyl peroxy and α-phenyl-ethyl peroxy radicals (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Chemical Kinetics 14 (1982), S. 641-646 
    Details
    ISSN: 0538-8066
    Keywords: Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An iterative method has been devised for the simulation of chemiluminescence data during the oxidative decomposition of αα′ azobisisobutyronitrile in the presence of ethylbenzene. From this simulation the cross termination rate constant of the two types of peroxy radicals present has been estimated.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/kin.550140606
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