The structures and energies of reactant, product, intermediate, transition-state, and second-oider saddle-point in the transfer reaction of inner hydrogen atoms in porphine are calculated by using B3LYP/6-31G* * method under certain symmetry restriction. The results show that the probability of asynchronous mechanism is larger than that of synchronous mechanism via a second-order saddle-point, which is consistent with experiment. Meanwhile, the calculated results of several kinds of theoretical methods previously are discussed.

Key words: PORPHINE P, TRANSITION STATE THEORY, STRUCTURE, REACTION MECHANISM