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高等学校化学研究 ›› 2006, Vol. 22 ›› Issue (4): 520-523.

• Articles • 上一篇    下一篇

Theoretical Study of the Photochemical Reaction Mechanism of Bicyclo[4.1.0]heptane

WANG Yan-xia, YE Song   

  1. Department of Chemistry, Yunnan University, Kunming 650091, P. R. China
  • 收稿日期:2005-04-18 出版日期:2006-08-24 发布日期:2011-08-06
  • 基金资助:

    Supported by the Yunnan Provincial Science and Technology Department(No. 2003A0003M).

Theoretical Study of the Photochemical Reaction Mechanism of Bicyclo[4.1.0]heptane

WANG Yan-xia, YE Song   

  1. Department of Chemistry, Yunnan University, Kunming 650091, P. R. China
  • Received:2005-04-18 Online:2006-08-24 Published:2011-08-06
  • Supported by:

    Supported by the Yunnan Provincial Science and Technology Department(No. 2003A0003M).

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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.

关键词: CASSCF, Intersystem crossing, Photochemical reaction mechanism, Internal conversion, Bicyclo[4.1.0] heptane, 1-6 Heptadiene

Abstract: 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.

Key words: CASSCF, Intersystem crossing, Photochemical reaction mechanism, Internal conversion, Bicyclo[4.1.0] heptane, 1-6 Heptadiene