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Density functional calculations on hydrocarbon isodesmic reactions

✍ Scribed by Alessandro Fortunelli; Massimo Selmi

Publisher: Elsevier Science
Year: 1994
Tongue: English
Weight: 629 KB
Volume: 223
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(94)00459-5

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✦ Synopsis

Hartree-Fock, Hartree-Fock-plus-correlation and self-consistent Kohn-Sham calculations are performed on a set of hydrocarbon isodesmic reactions, i.e. reactions among hydrocarbons in which the number and type of carbon-carbon and carbonhydrogen bonds is conserved. It is found that neither Hartree-Fock nor Kohn-Sham methods correctly predict standard enthalpies, AI&( 298 K), of these reactions, even though -for reactions involving molecules containing strained double bonds -the agreement between the theoretical estimates and the experimental values of A& seems to be improved by the self-consistent solution of the Kohn-Sham equations. The remaining discrepancies are attributed to intramolecular dispersion effects, that are not described by ordinary exchange-correlation functionals, and are eliminated by introducing corrections based on a simple semi-empirical model.

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