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

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

  • 期刊名字:高等學(xué)?;瘜W(xué)研究(英文版)
  • 文件大?。?/li>
  • 論文作者:WANG Yan-xia,YE Song
  • 作者單位:Department of Chemistry
  • 更新時間:2023-02-27
  • 下載次數(shù):
論文簡介

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.

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