Ring puckering of cyclooctatetraene and cyclohexane is induced by pseudo-Jahn-Teller coupling

被引：27

作者：

Blancafort, Lluis

Bearpark, Michael J.

Robb, Michael A. ^{[1
]}

机构：

[1] Univ Girona, Inst Quim Computac, E-17071 Girona, Spain

[2] Univ Girona, Dept Quim, E-17071 Girona, Spain

[3] Univ London Imperial Coll Sci Technol & Med, Dept Chem, London SW7 2AZ, England

来源：

MOLECULAR PHYSICS | 2006年 / 104卷 / 13-14期

关键词：

D O I：

10.1080/00268970600665427

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Ring puckering of cyclooctatetraene and cyclohexane (an aromatic and a saturated hydrocarbon) is caused by pseudo-Jahn-Teller coupling between the ground state and excited states of (pi, sigma*) and (sigma, sigma*) type, respectively, as shown by symmetry-restricted CASSCF calculations. The effect can be also understood as due to interaction between the bonding and antibonding orbitals involved in the excitation.

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页码：2007 / 2010

页数：4

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