CP自由基与C_6H_6反应机理的理论研究  

A Theoretical Study on the Reaction Mechanism of Carbon Monophosphide CP with Benzene C6H6

作　　者：赵艳丽[1] 武冬梅[2] 杨春荣[1] 阚伟[3] 李锦莲[1] 刘红[1] 冯艳茹[1] 

机构地区：[1]佳木斯大学药学院,黑龙江佳木斯154007 [2]佳木斯大学科技处,黑龙江佳木斯154007 [3]齐齐哈尔大学化学与化学工程学院,黑龙江齐齐哈尔161006

出　　处：《佳木斯大学学报（自然科学版）》2009年第5期724-726,共3页Journal of Jiamusi University：Natural Science Edition

基　　金：黑龙江省教育厅科研项目资助(1153307011531415);黑龙江省自然科学基金项目(B200609);佳木斯大学科研项目资助(L2009-103)

摘　　要：在B3LYP/6-311++G(d,p)水平下研究了CP自由基与C6H6反应体系的产物分布和反应机理.得到了详细标注反应物、产物、中间体和过渡态的势能面示意图.计算结果表明CP+C6H6体系的主要产物是C6H5CP+H,次要产物是HCP+C6H5.与深入研究的CN+C6H6反应体系相比,CP和CN反应体系的机理完全相似.本理论计算可以为将来实验室分离和研究一些含有不饱和CP基团的物种提供非常有价值的信息.In this paper, the authors investigated the possible reaction product distribution and mechanism of the carbon monophosphide CP radical with unsaturated hydrocarbons benzene C6H6 at B3LYP/6 - 311 ＋ ＋ G （d, p） level. Corresponding reactants, products, intermediates, and intereonversion transition states were located on the reac- tion potential energy profiles. Computation results showed that in the reaction of CP with C6H6 the dominant reaction product is C6 Hs CP ＋ H, while HCP ＋ C6 H5 is a secondary reaction product. The predicted mechanism for the reaction is in parallel with the reactions of CN with benzene C6H6 given in previous studies. The present calculations provide some useful infomration for future experimental isolation and observation for some unsaturated CP- bearing species.

关 键 词：CP自由基 C6H6 反应机理 势能面 

分 类 号：O641.121[理学—物理化学]