Computational study of the thermal ring opening of cyclopropyl radical, cation and anion

被引：5

作者：

Liu, K ^{[1
]}

Zhao, HM ^{[1
]}

Ma, SY ^{[1
]}

Li, ZH ^{[1
]}

机构：

[1] Beijing Normal Univ, Dept Chem, Beijing 100875, Peoples R China

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2004年 / 672卷 / 1-3期

关键词：

ab initio; cyclopropyl cation; cyclopropyl radical; cyclopropyl anion;

D O I：

10.1016/j.theochem.2003.11.026

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：

Potential energy surfaces for thermal ring opening of cyclopropyl radical, cation and anion have been investigated by using the complete active space self-consistent field (CASSCF) and UHF methods with the cc-pvdz basis set. Good agreement is found between the CASSCF calculations and UHF calculations. Compared with these pathways, the energy barrier of cation is lowest, and that of anion is highest. The ring opening of radical and cation is found to be topologically disrotatory, and that of anion is found to be conrotatory. (C) 2003 Elsevier B.V. All rights reserved.

引用

页码：209 / 213

页数：5

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