AM1 POTENTIAL-ENERGY CURVES FOR CIS-TRANS ISOMERIZATION OF STILBENE CATION RADICALS

被引：11
|
作者：
KIKUCHI, O
OSHIYAMA, T
TAKAHASHI, O
TOKUMARU, K
机构：
来源：
BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN | 1992年 / 65卷 / 08期
关键词：
D O I：
10.1246/bcsj.65.2267
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
AM1 potential energy curves of stilbene cation radical and its derivatives were calculated by the open-shell RHF method as a function of the twist angle of the central C-C bond. The electronic properties of the potential energy curves of stilbene cation radicals were well understood, and the substituent effect on the barrier height for the cis-trans isomerization was evaluated.
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页码：2267 / 2269
页数：3
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