Theoretical study of the photochemical reaction mechanism of bicyclo[4.1.0] heptane

被引：9

作者：

Wang Yan-xia ^{[1
]}

Ye Song ^{[1
]}

机构：

[1] Yunnan Univ, Dept Chem, Kunming 650091, Peoples R China

来源：

CHEMICAL RESEARCH IN CHINESE UNIVERSITIES | 2006年 / 22卷 / 04期

关键词：

CASSCF; intersystem crossing; photochemical reaction mechanism; internal conversion; bicyclo-[4.1.0] heptane; 1-6; heptadiene;

D O I：

10.1016/S1005-9040(06)60154-2

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The photochemical reaction of bicyclo [ 4.1.0] heptane was studied at the complete active space SCF ( CASSCF) level with a 6-31G* basis set. A multireference MP2 algorithm that has been implemented in the Gaussian program was used to correct the energetics for the dynamic correlation. Starting from the Franck-Condon excitation of bicyclo 4.1.0] heptane, the reaction is via two bonds' breakage to give rise to 1,6-heptdiene. One internal conversion ( IC) and two intersystem crossing points( ISC) were located and are discussed separately. The reaction proceeds to its own characteristic product on the ground state.

引用

页码：520 / 523

页数：4

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