Y. Wang, S. Ye
Jul 1, 2006
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Journal
Chemical Research in Chinese Universities
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.