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

O-与CH3CN反应机理的密度泛函理论研究

作　　者：于锋[1] 吴琍霞[1] 周晓国[1] 刘世林[1] 

机构地区：[1]中国科学技术大学合肥微尺度物质科学国家实验室,化学物理系,合吧230026

出　　处：《Chinese Journal of Chemical Physics》2010年第6期643-648,745,共7页化学物理学报（英文）

摘　　要：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.

关 键 词：Atomic oxygen radical anion ACETONITRILE Reaction mechanism G3MP2B3 B3LYP 

分 类 号：O[理学]