Mechanistic Investigation on the Reaction of O- with CH3CN Using Density Functional Theory

作者：Yu, Feng; Wu, Li-xia; Zhou, Xiao-guo^*; Liu, Shi-lin

来源：Chinese Journal of Chemical Physics, 2010, 23(6): 643-648.

DOI：10.1088/1674-0068/23/06/643-648

• Atomic oxygen radical anion
• Acetonitrile
• Reaction mechanism
• G3MP2B3
• B3LYP

The potential energy profile of the reaction between the atomic oxygen radical anion and acetonitrile has been mapped at the G3MP2B3 level of theory. Geometries of the reactants, products, intermediate complexes, and transition states involved in this reaction have been optimized at the (U)B3LYP/6-31+G(d,p) level, and then their accurate relative energies have been improved using the G3MP2B3 method. The potential energy profile is confirmed via intrinsic reaction coordinate calculations of transition states. Four possible production channels are examined respectively, as H+ transfer, H-atom transfer, H-2(+) transfer, and bimolecular nucleophilic substitution (S(N)2) reaction pathways. Based on present; calculations, the H-2(+) transfer reaction is major among these four channels, which agrees with previous experimental conclusions.

• 出版日期2010-12
• 单位中国科学技术大学