Investigation of the Mechanism of the Reaction between Atomic Oxygen Radical Anion and Benzene

The reaction mechanism between atomic oxygen radical anion and benzene has been investigated using the density functional theory (DFT). Geometries of the reactants, products, complexes, and transition states involved have been optimized at the B3LYP/6-31+G(d, p) level, and their vibrational frequencies and zero-point energies (ZPEs) have been calculated subsequently at the same level. The multichannel pathways, e.g., the H atom abstraction, oxide ion formation, H2+ transfer, and proton transfer, are confirmed by the calculated potential energy surface of this reaction. Based on the G2MP2 energies, a reasonable description has been proposed qualitatively to explain the inconsistency of previous experimental conclusions.