Acta Phys. -Chim. Sin. ›› 2006, Vol. 22 ›› Issue (09): 1095-1100.doi: 10.1016/S1872-1508(06)60050-8

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

ZHAO Ying-Guo;ZHOU Xiao-Guo;YU Feng;DAI Jing-Hua;LIU Shi-Lin   

  1. (Hefei National Laboratory for Physical Sciences at the Microscale, Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, P. R. China)
  • Received:2006-03-27 Revised:2006-04-14 Published:2006-09-04
  • Contact: ZHOU Xiao-Guo E-mail:xzhou@ustc.edu.cn

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Abstract: 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 calculated potential energy surface of this reaction described in this study. Based on the G2MP2 energies, a reasonable description has been proposed qualitatively to explain the inconsistency of previous experimental conclusions.

Key words: Atomic oxygen radical anion, Benzene, Reaction Mechanism