Acta Phys. -Chim. Sin. ›› 2007, Vol. 23 ›› Issue (03): 311-316.doi: 10.3866/PKU.WHXB20070306

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Quantum Chemistry and Electron Density Topological Study on the Reaction of CH2NH(s) with O(3P) Atom

YANG Li-Juan;MENG Ling-Peng;ZENG Yan-Li;ZHENG Shi-Jun
  

  1. North China Electric Power University, Baoding 071003, Hebei Province, P. R. China; Institute of Quantum Chemistry, Hebei Normal University, Shijiazhuang 050016, P. R. China
  • Received:2006-07-28 Revised:2006-10-04 Published:2007-03-07
  • Contact: ZHENG Shi-Jun E-mail:sjzheng@mail.hebtu.edu.cn

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Abstract: The reactions of O(3P) with ground state CH2NH(s) were investigated using B3LYP, MP2 (full), and QCISD methods using 6-311G(d, p) and aug-cc-pVDZ basis sets. Geometries of stationary points on reaction potential surfaces were optimized using B3LYP and MP2(full) methods. The characterizations of the transition states were confirmed by vibration analysis. The reaction barriers are obtained using above-mentioned methods. The intrinsic reaction coordinates (IRC) were traced according to Fukui's theory and the connecting relationship of the transition states with the reactants and products was confirmed. The calculated results showed that O(3P) atom attacked N2 and C1 atoms in CH2NH(s) producing CH2NHO(t) and OCH2NH(t) respectively, CH2NHO(t) rearranged to CH3NO(t) through a ring structure transition state when H5 shifted from N to C1.

Key words: Reaction mechanism, Structure transition state, Reaction barrier, Electron density topological analysis