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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.
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.