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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Abstract

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.

Original language	English
Pages (from-to)	27-31
Number of pages	5
Journal	Chemical Physics Letters
Volume	244
Issue number	1-2
DOIs	https://doi.org/10.1016/0009-2614(95)00922-Q
State	Published - 29 Sep 1995
Externally published	Yes

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

abstract = "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.",

author = "Alberto Gobbi and Yukio Yamaguchi and Gernot Frenking and Schaefer, {Henry F.}",

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T1 - The role of σ and π stabilization in benzene, allyl cation and allyl anion. A canonical orbital energy derivative study

AU - Gobbi, Alberto

AU - Yamaguchi, Yukio

AU - Frenking, Gernot

AU - Schaefer, Henry F.

PY - 1995/9/29

Y1 - 1995/9/29

N2 - 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.

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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U2 - 10.1016/0009-2614(95)00922-Q

DO - 10.1016/0009-2614(95)00922-Q

M3 - 文章

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SN - 0009-2614

VL - 244

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EP - 31

JO - Chemical Physics Letters

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ER -

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

Abstract

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