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  • 1
    Electronic Resource
    Electronic Resource
    Solute-solvent and solvent-solvent interactions in binary solvent mixtures. 2. Effect of temperature on the ET(30) polarity parameter of dipolar hydrogen bond acceptor-hydrogen bond donor mixtures (1996)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 9 (1996), S. 403-410 
    Details
    ISSN: 0894-3230
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: The effect of temperature on the Dimroth-Reichardt ET(30) parameter of binary mixtures of dimethyl sulfoxide, acetonitrile and nitromethane with alcohols and water was studied. The ET(30) polarity parameter of many of these binary mixtures exhibits a strong synergism. Dimethyl sulfoxide, acetonitrile and nitromethane form hydrogen-bonded complexes with the alcohols more polar than themselves. The ET(30) values of the mixtures were fitted according to an earlier model, based on solvent exchange equilibria, that allows calculation of the ET(30) values of the hydrogen-bonded complexes. The variation of the ET(30) values of the pure solvents and the hydrogen-bonded complexed solvents with temperature shows that the synergism decreases as the temperature increases.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
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    Paper (German National Licenses)
  • 2
    Electronic Resource
    Electronic Resource
    Quantitative description of acidity of XOH compounds in the gas phase and dimethyl sulphoxide with use of HOMO energies of XO- anions (1995)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 8 (1995), S. 364-370 
    Details
    ISSN: 0894-3230
    Keywords: Organic Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: An approach to the quantitative evaluation of XOH acidity in the gas phase and in dimethyl sulphoxide solution is described. It is based on one-parameter correlations between the acidities of XOH family members and the electron affinities of the XO radicals or highest occupied molecular orbitals (HOMO) energies of the correspondging XO- anions. The approach is based on Koopmans' theorem and provides familial correlations for the acidities of alcohols, carboxylic acids, phenols and mineral acids with calculated (MNDO, AM1 or PM3) HOMO energies of their anions.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/poc.610080509
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Critical test of PM3-calculated proton affinities (1993)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 48 (1993), S. 633-641 
    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: Proton affinities have been calculated for 119 compounds using the PM3 semiempirical molecular orbital model. PM3 seems to be not as good as AM1 for the calculation of proton affinities. At the same time, it can be a valuable tool for investigation of proton affinities, when AM1 is not usable (for hypervalent compounds of second-row elements). © 1993 John Wiley & Sons, Inc.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560480857
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    Paper (German National Licenses)
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  • 4
    Electronic Resource
    Electronic Resource
    Superacidity of neutral Brönsted acids in gas phase (1996)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 17 (1996), S. 30-41 
    Details
    ISSN: 0192-8651
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Quantum chemical calculations of potentially superacidic neutral Brönsted acids were carried out using the PM3 method. It was shown that the PM3 method can be used to predict the gas phase acidities of acidic compounds only if empirical corrections are made. A strong acidifying effect is predicted for a new family of compounds in which an sp2 oxygen is substituted by an (DOUBLE BOND) NSO2CF3 group. So, for example, such replacement is expected to result in acid strengthening by 47.5 kcal/mol in the case of CH3CHO and by 22.7 kcal/mol in the case of CF3SO2OH. The acidities of such compounds are predicted to be increased further (nonadditively) by stepwise replacements of (DOUBLE BOND) O by (DOUBLE BOND) NSO2CF3. The geometries of known superacidic systems were reproduced quite well by PM3 method. The geometries of several superacidic systems were analyzed. © 1996 by John Wiley & Sons, Inc.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
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    Paper (German National Licenses)
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