Application of the GAPT population analysis to some organic molecules and transition structures

Jerzy Cioslowski, Tracy Hamilton, Gustavo Scuseria, B. Andes Hess, Jiani Hu, L. J. Schaad, Michel Dupuis

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Abstract

Atomic charges in ozone, carbon monoxide, silylene, silaketene and dimethylsilaketene (for both the pyramidal minimum and the planar transition state), 2-methyl-2-silacyclopropanone, ethylenebromonium cation (open and bridged), (Z)-1,3-butadiene, 1,3-cyclopentadiene, cyclopropene, methylenecyclopropene, the transition state for the Diels-Alder reaction between 1,3-cyclopentadiene and cyclopropene, and (E,E,E,E,E,)1,3,5,7,9-decapentaene have been calculated within the recently introduced GAPT population analysis. Effects of different basis sets and electron correlation on the atomic charges have been examined. On the basis of these studies it is found that the GAPT population analysis should be recommended as a standard tool for analyzing the electronic structure of organic molecules and transition states.

Original languageEnglish
Pages (from-to)4183-4186
Number of pages4
JournalJournal of the American Chemical Society
Volume112
Issue number11
Publication statusPublished - 1990

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ASJC Scopus subject areas

  • Chemistry(all)

Cite this

Cioslowski, J., Hamilton, T., Scuseria, G., Andes Hess, B., Hu, J., Schaad, L. J., & Dupuis, M. (1990). Application of the GAPT population analysis to some organic molecules and transition structures. Journal of the American Chemical Society, 112(11), 4183-4186.