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  • Articles  (80)
  • Physics  (58)
  • Computational Chemistry and Molecular Modeling  (14)
  • General Chemistry  (8)
  • Wiley-Blackwell  (80)
  • International Union of Crystallography
  • 1985-1989  (79)
  • 1980-1984
  • 1970-1974
  • 1945-1949  (1)
  • 1940-1944
  • 1985  (79)
  • 1947  (1)
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  • Articles  (80)
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  • Wiley-Blackwell  (80)
  • International Union of Crystallography
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  • 1985-1989  (79)
  • 1980-1984
  • 1970-1974
  • 1945-1949  (1)
  • 1940-1944
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  • 1
    Electronic Resource
    Electronic Resource
    Ab initio calculations on H transfer in the HF trimer (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 781-786 
    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: Systematic ab initio LCAO MO calculations with basis sets of increasing size have been performed to analyze the changes in relative stabilization energies of the two cyclic (D3h and C3h symmetry) and the noncyclic HF trimers. The results form the basis for a discussion of cyclic H-transfer reactions.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560270612
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  • 2
    Electronic Resource
    Electronic Resource
    The anionic polymerization of butadiene in the presence of dipiperidinoethane (1985)
    New York : Wiley-Blackwell
    Journal of Polymer Science: Polymer Chemistry Edition 23 (1985), S. 1997-2003 
    Details
    ISSN: 0360-6376
    Keywords: Physics ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The polymerization of butadiene by lithium-based initiators in aliphatic hydrocarbon solvents in the presence of dipiperidinoethane gives a highly 1,2 structure. This system was studied to determine the factors that govern the structure. The effect of this complexing agent on the kinetics of propagation, the microstructure of the polymer, and the ultraviolet spectrum of the active chain end was measured. The results suggest that more than one solvated species form, all giving highly 1,2 polymer structures, but that a solvate containing one chain end with one dipiperidinoethane molecule is the principal reacting species which gives close to 100% 1,2 structure. This reacting center has a high proportion of trans-structure in the allyllic ion, únlike most complexed active chain ends, which are often highly cis. It is this transstructure in the ion that is thought to be responsible for the polymer structure.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/pol.1985.170230714
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  • 3
    Electronic Resource
    Electronic Resource
    NMR self-diffusion study of polyethylene and paraffin melts (1985)
    New York : Wiley-Blackwell
    Journal of Polymer Science: Polymer Physics Edition 23 (1985), S. 387-404 
    Details
    ISSN: 0098-1273
    Keywords: Physics ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: The self-diffusion coefficient D of paraffin and polyethylene melts - covering the range between N = 19 and 103 where N is the number of monomeric units - was measured by the pulsed-magnetic-field-gradient NMR method for diffusion times between 3 ms and 1 s. For the paraffins, D is proportional to N-2 though the molecular weights are smaller than the critical molecular weight for entanglement. In polyethylene, melts a strong dependence of the diffusion coefficient on the diffusion time is observed, whereas no such dependence is found in paraffin melts. A mathematical formalism for describing spin-echo attenuation in terms of a velocity autocorrelation function is shown to yield qualitative agreement with the experimental results.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/pol.1985.180230212
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  • 4
    Electronic Resource
    Electronic Resource
    Far-infrared studies of microphase separation in sulfonated ionomers (1985)
    New York : Wiley-Blackwell
    Journal of Polymer Science: Polymer Physics Edition 23 (1985), S. 1869-1881 
    Details
    ISSN: 0098-1273
    Keywords: Physics ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: Far-infrared spectra of a series of un-neutralized and neutralized lightly sulfonated polystyrenes with varying sulfonation levels have been investigated to seek spectroscopic evidence for microphase separation known to control the physical properties of these polymers. Broad, strong absorbance bands, not found in the spectrum of unmodified polystyrene, are observed in the spectra of the sulfonated analogs. The effects on the far-infrared spectra both of sulfonation level and of the mass and charge of the neutralizing cation are discussed in terms of cation motion and the formation of ion-rich domains.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/pol.1985.180230911
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  • 5
    Electronic Resource
    Electronic Resource
    Reduction in the moisture absorption of cured MY720/DDS epoxy resins (1985)
    New York : Wiley-Blackwell
    Journal of Polymer Science: Polymer Chemistry Edition 23 (1985), S. 2931-2945 
    Details
    ISSN: 0360-6376
    Keywords: Physics ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Thin films of cured MY720/DDS epoxy resins were treated with blocking reagents for hydroxyl, amine, and epoxide functional groups. Infrared spectroscopy (IR) and differential scanning calorimetry (DSC) were used to monitor the progress of the reaction. Treated films were soaked in distilled water at 30°C for 720 h, and the corresponding moisture absorption determined gravimetrically. Samples treated with N-methyl-N-t-butyldimethylsilyl trifluroacetamide (MTBSTFA) containing 1% t-butyldimethylchlorosilane (TBDMCS) in dimethylsulfoxide (DMSO) at 30°C showed a maximum reduction in the IR peak at 3400 cm-1 (OH and NH) of 39% and a 100% reduction in the epoxide peak at 904 cm, -1. The moisture absorption was 1.9%, a reduction of 58% compared to the untreated films (ca. 4.5%). The reactions show dependencies on time and temperature and are diffusion controlled. Samples treated with trimethylsilyl isocyanate (TMSI) in DMSO a 70°C showed 72% reduction in the 3400 cm-1 IR peak; DSC thermograms do not show an exothermic energy, suggesting that all epoxide groups reacted. These reactions are primarily dependent on time and temperature. The moisture absorption of TMSI treated samples was 1.0% (75% reduction). Samples were also treated with m-trifluoromethyl phenyliscyanate (MTFPI). The reduction in the IR peak at 3400 cm-1 was 9%, but the moisture absorption was 2.4% - a reduction of 47%.
    Additional Material: 12 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/pol.1985.170231204
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  • 6
    Electronic Resource
    Electronic Resource
    Maximization of atomic information-entropy sum in configuration and momentum spaces (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 28 (1985), S. 311-314 
    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: The maximum entropy procedure (MEP) of Jaynes has been extended to the case involving constraints in complementary spaces. It has been rigorously shown that the sum of information entropies in position and momentum spaces is invariant to uniform scaling of the electron coordinates. A new MEP procedure requires that this sum of entropies must be maximized subject to the known constraints in both spaces. A specific application of this maximization procedure for synthesizing atomic-electron densities in coordinate and momentum spaces has been outlined.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560280212
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  • 7
    Electronic Resource
    Electronic Resource
    Local exchange-correlation approximations and first-row molecular dissociation energies (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 585-594 
    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: Recent Xα calculations of bond energies and other related properties of first-row diatomic molecules show very encouraging agreement with experiment. In the worst cases, however, the Xα dissociation energies overestimate the experimental values by almost 2 eV. Therefore, we have examined several refinements of the Xα theory and their effects on molecular bond lengths, bond energies, and vibrational frequencies. Among them, gradient corrections to the Xα exchange energy and also some variations of the local spin-density correlation energy approximation are considered. We find that a local exchange-correlation functional with gradient corrections gives dissociation energies in significantly better agreement with experiment than the Xα approximation.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560270507
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  • 8
    Electronic Resource
    Electronic Resource
    Unitary group approach to the many-electron problem. I, II, III (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 787-801 
    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
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560270613
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  • 9
    Electronic Resource
    Electronic Resource
    Ab initio quantum-mechanical calculations on trifluoromethylamine (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 28 (1985), S. 163-180 
    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: Extensive ab initio molecular-orbital calculations were carried out on trifluoromethylamine (TFM) to elucidate changes in geometry and electronic structure upon fluorination. The calculations show that the decomposition of CF3NH2 is slightly endoenergetic, and the heats of atomization of CF3NH2 and CH3NH2 show decreased stability of the species upon fluorination. Characteristic of CF3NH2 is a highly polar, strong, short CN bond. More limited calculations were carried out on CF3OH and CH3OH, and the electronic structure of CF3OH is found to be generally similar to that of CF3NH2. The reduced basicity of the fluorinated amine cannot be ascribed to the inductive effect; the enhanced acidity of the fluorinated alcohol reflects the weakening of the OH bond. No evidence leads to a confirmation of the existence of nitrogen-fluorine hyperconjugation in the fluorinated amine.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560280202
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  • 10
    Electronic Resource
    Electronic Resource
    Empirical estimates of electrostatic potentials at the nuclei in molecules (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 231-232 
    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
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560270213
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