σ*-Aromaticity in Three-Membered Rings

被引：0

作者：

Andreas Göller

Tim Clark

机构：

[1] Institut für Physikalische Chemie,

[2] Friedrich-Schiller-Universität Jena,undefined

[3] Lessingstraße 10,undefined

[4] D-07743 Jena,undefined

[5] Germany,undefined

[6] E-mail: goeller@pc04.chemie.uni-jena.de,undefined

[7] Computer Chemie Centrum,undefined

[8] Friedrich-Alexander-Universität Erlangen-Nürnberg,undefined

[9] Nägelsbachstraße 25,undefined

[10] D-91052 Erlangen,undefined

[11] Germany,undefined

来源：

Molecular modeling annual | 2000年 / 6卷

关键词：

Keywordsσ*-aromaticity, Hyperconjugation, ab initio calculations, Phosphorus rings, Weak interactions;

D O I：

暂无

中图分类号：

学科分类号：

摘要：

The structures and energies of unsaturated three-membered rings of the general formula (CH)2XYnm, with charge = m and n substituents Y at X (Y = fluorine, chlorine, bromine, hydrogen, X = phosphorus, silicon, nitrogen, carbon) are compared to their saturated analogs. The structures were optimized with B3LYP/6-311+G(2d,p) and at MP2/6-31+G(d), with single point energy calculations on the latter geometries at MP4SDTQ/6-31+G(d).

引用

页码：133 / 149

页数：16

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