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

Research output: Contribution to journalArticle

42 Citations (Scopus)

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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Electron correlations
Electron transitions
Butadiene
Carbon monoxide
Ozone
Electronic structure
Positive ions
Molecules
Cycloaddition Reaction
Carbon Monoxide
Population
Cations
Electrons
1,3-cyclopentadiene
cyclopropene
1,3-butadiene

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.

Application of the GAPT population analysis to some organic molecules and transition structures. / Cioslowski, Jerzy; Hamilton, Tracy; Scuseria, Gustavo; Andes Hess, B.; Hu, Jiani; Schaad, L. J.; Dupuis, Michel.

In: Journal of the American Chemical Society, Vol. 112, No. 11, 1990, p. 4183-4186.

Research output: Contribution to journalArticle

Cioslowski, J, Hamilton, T, Scuseria, G, Andes Hess, B, Hu, J, Schaad, LJ & Dupuis, M 1990, 'Application of the GAPT population analysis to some organic molecules and transition structures', Journal of the American Chemical Society, vol. 112, no. 11, pp. 4183-4186.
Cioslowski J, Hamilton T, Scuseria G, Andes Hess B, Hu J, Schaad LJ et al. Application of the GAPT population analysis to some organic molecules and transition structures. Journal of the American Chemical Society. 1990;112(11):4183-4186.
Cioslowski, Jerzy ; Hamilton, Tracy ; Scuseria, Gustavo ; Andes Hess, B. ; Hu, Jiani ; Schaad, L. J. ; Dupuis, Michel. / Application of the GAPT population analysis to some organic molecules and transition structures. In: Journal of the American Chemical Society. 1990 ; Vol. 112, No. 11. pp. 4183-4186.
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