于锋, 吴琍霞, 周晓国, 刘世林. Mechanistic Investigation on the Reaction of O- with CH3CN Using Density Functional Theory[J]. Chinese Journal of Chemical Physics , 2010, 23(6): 643-648. doi: 10.1088/1674-0068/23/06/643-648
Citation: 于锋, 吴琍霞, 周晓国, 刘世林. Mechanistic Investigation on the Reaction of O- with CH3CN Using Density Functional Theory[J]. Chinese Journal of Chemical Physics , 2010, 23(6): 643-648. doi: 10.1088/1674-0068/23/06/643-648

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

doi: 10.1088/1674-0068/23/06/643-648
Funds:  This work is supported by the National Natu-ral Science Foundation of China (No.20603033 and No.10979042) and the National Key Basic Research Special Foundation (No.2007CB815204).
  • Received Date: 2010-05-25
  • 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, H2+ transfer, and bi-molecular nucleophilic substitution (SN2) reaction pathways. Based on present calculations, the H2+ transfer reaction is major among these four channels, which agrees with previous experimental conclusions
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Mechanistic Investigation on the Reaction of O- with CH3CN Using Density Functional Theory

doi: 10.1088/1674-0068/23/06/643-648
Funds:  This work is supported by the National Natu-ral Science Foundation of China (No.20603033 and No.10979042) and the National Key Basic Research Special Foundation (No.2007CB815204).

Abstract: 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, H2+ transfer, and bi-molecular nucleophilic substitution (SN2) reaction pathways. Based on present calculations, the H2+ transfer reaction is major among these four channels, which agrees with previous experimental conclusions

于锋, 吴琍霞, 周晓国, 刘世林. Mechanistic Investigation on the Reaction of O- with CH3CN Using Density Functional Theory[J]. Chinese Journal of Chemical Physics , 2010, 23(6): 643-648. doi: 10.1088/1674-0068/23/06/643-648
Citation: 于锋, 吴琍霞, 周晓国, 刘世林. Mechanistic Investigation on the Reaction of O- with CH3CN Using Density Functional Theory[J]. Chinese Journal of Chemical Physics , 2010, 23(6): 643-648. doi: 10.1088/1674-0068/23/06/643-648

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