CP与C2H2+自由基-离子反应机理与产物分布的理论研究

利用量子化学计算方法对CP与C2H2+的反应机理做了详细的理论研究.计算结果表明,通过动力学有利的反应通道生成的主要产物是HCCCP+.反应是以CP分子的碳原子以无势垒的方式进攻C2H2+的π电子开始的,直接生成l - phosphorous - cyclopropylene阳离子.这个阳离子最后通过C-H键断裂反应生...

Theoretical investigation regarding the radical-ion reaction mechanism and product distribution of carbon monophosphide CP with acetylene cation C_2H_2~+

A detailed mechanism investigation concerning the reaction of CP with C2H2+ was performed by means of quantum chemistry methods.The calculated results indicate that the most favorable reaction product is the molecule ion HCCCP +,formed through a dominant reaction pathway in the reaction kinetics of CP + C2H2+,i.e.,a barrierless C - atom attack of CP at the π electron of C2H2+ to 1 -phosphorous - cyclopropylene cation followed by a C - H bond dissociation to the final product HCCCP +.The reaction mechanism of CP with C2H2+ is very similar to that of CN with C2H2+.Also,the calculated G2 reaction energies indicate that HCCCX + ( X =N,P) can be considered as feasible precursors of important neutral molecules HCCCX (X =N,P).