The role of σ and π stabilization in benzene, allyl cation and allyl anion. A canonical orbital energy derivative study

Alberto Gobbi; Yukio Yamaguchi; Gernot Frenking; Henry F. Schaefer

doi:10.1016/0009-2614(95)00922-Q

The role of σ and π stabilization in benzene, allyl cation and allyl anion. A canonical orbital energy derivative study

Alberto Gobbi, Yukio Yamaguchi, Gernot Frenking, Henry F. Schaefer

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51 引用（Scopus）

摘要

The orbital energy second derivatives with respect to the CC asymmetric stretchibng mode of benzene, allyl cation and allyl anion show unambigiously that the π orbitals are unstable with respect to a distorted geometry with alternating CC bonds. It is the σ frame which enforces the D_6h form of benzene and the C_2v form of the allyl anion.

源语言	英语
页（从-至）	27-31
页数	5
期刊	Chemical Physics Letters
卷	244
期	1-2
DOI	https://doi.org/10.1016/0009-2614(95)00922-Q
出版状态	已出版 - 29 9月 1995
已对外发布	是

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AU - Frenking, Gernot

AU - Schaefer, Henry F.

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AB - The orbital energy second derivatives with respect to the CC asymmetric stretchibng mode of benzene, allyl cation and allyl anion show unambigiously that the π orbitals are unstable with respect to a distorted geometry with alternating CC bonds. It is the σ frame which enforces the D6h form of benzene and the C2v form of the allyl anion.

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The role of σ and π stabilization in benzene, allyl cation and allyl anion. A canonical orbital energy derivative study

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