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  • 1995-1999  (3)
  • 1998  (3)
  • 1
    ISSN: 0020-7608
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The computed molecular surface electrostatic potentials of a group of anticonvulsants of various chemical types were investigated with the objective of identifying common features that may be related to their activities. The calculations were carried out with the density functional B3P86/6-31G* procedure, using HF/STO-3G*-optimized geometries. Analysis of several statistically based properties of the surface potentials indicates that the negative regions are of primary importance and that an optimum intermediate level of local polarity, or internal charge separation, is required.   © 1998 John Wiley & Sons, Inc. Int J Quant Chem 70: 1137-1143, 1998
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
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  • 2
    ISSN: 1432-2234
    Keywords: Key words: Hartree-Fock orbital energies ; Kohn-Sham orbital energies ; Ionization potentials
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract. Hartree-Fock and Kohn-Sham orbital energies, the latter computed with several different exchange/correlation functionals, are compared and analyzed for 12 molecules. The Kohn-Sham energies differ significantly from experimental ionization energies, but by amounts that are, for a given molecule and exchange/correlation functional, roughly the same for all of the valence orbitals. With the exchange/correlation functionals used, the energy of the highest occupied Kohn-Sham orbital does not approximate the corresponding ionization potential any better than do the other orbital energies.
    Type of Medium: Electronic Resource
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  • 3
    ISSN: 0020-7608
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We investigated whether an average local ionization energy defined within the framework of Hartree-Fock theory is physically meaningful in Kohn-Sham density functional theory, in view of the uncertainty in relating the latter orbital energies to electronic ionization energies. In a preliminary study of N2O using several different exchange/correlation functional combinations, it was found that the orbital energies in each case correlate roughly with experimental binding energies. Average local ionization energies are computed on the molecular surfaces of 11 monosubstituted benzene derivatives using both Hartree-Fock and density functional procedures. Both sets of results correctly predict the ortho/para- or meta-directing tendencies of the substituents, as well as their ring-activating or -deactivating effects. Excellent correlations were obtained with the Hammett substituent constants. This initial study suggests that Kohn-Sham average local ionization energies should be physically meaningful, on a relative basis.   © 1998 John Wiley & Sons, Inc. Int J Quant Chem 69: 607-613, 1998
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
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