Computational study on the hydrogen transfer of H2O and O2 on Fe(II) porphyrazine

Computational study is performed to probe the hydrogen transfer mechanism of O2 and H2O catalyzed by the Fe(II) porphyrazine on the lowest singlet, triplet and quintet states. Results suggest that Fe(II) prefers to bind H2O with higher adsorption energy than that of O2. The hydrogen transfer from H2O to O2 is hindered by the high energy barrier and reaction heat in the ground singlet and quintet states, which becomes easier in the excited triplet state. Both the explicit and implicit solvent effects of water favor the hydrogen transfer. The energy barriers are linearly correlated with the reaction heats according to the classic Brønsted–Evans–Polanyi relations.