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 language | English |
|---|---|
| Pages (from-to) | 4183-4186 |
| Number of pages | 4 |
| Journal | Journal of the American Chemical Society |
| Volume | 112 |
| Issue number | 11 |
| Publication status | Published - 1990 |
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ASJC Scopus subject areas
- Chemistry(all)
Cite this
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 journal › Article
}
TY - JOUR
T1 - Application of the GAPT population analysis to some organic molecules and transition structures
AU - Cioslowski, Jerzy
AU - Hamilton, Tracy
AU - Scuseria, Gustavo
AU - Andes Hess, B.
AU - Hu, Jiani
AU - Schaad, L. J.
AU - Dupuis, Michel
PY - 1990
Y1 - 1990
N2 - 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.
AB - 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.
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M3 - Article
AN - SCOPUS:0005833455
VL - 112
SP - 4183
EP - 4186
JO - Journal of the American Chemical Society
JF - Journal of the American Chemical Society
SN - 0002-7863
IS - 11
ER -