Abstract
The photochemical cyclization of the first excited state of the allyl radical to the ground state of cyclopropyl radical has been studied by CASSCF calculations. The equilibrium geometries of the ground and the first excited states of the allyl radical were calculated in the C 2 v point group. Vibrational analyses of the allyl radical at its optimized geometry resulted in imaginary frequencies for the out-of plane modes in the excited state. Total energies along the CH 2 torsion and CCC bending coordinates were calculated in both conrotatory and disrotatory fashions. No barrier was found on the conrotatory pathway, and the barrier on the disrotatory pathway was estimated to be less than 0.065 eV, indicating that the photocyclization would be feasible.
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