论文部分内容阅读
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1-phosphorous-cyclopropylene阳离子。这个阳离子最后通过C-H键断裂反应生成最终的有利产物HCCCP+。CP+C2H2+的反应机理与CN+C2H2+相似。此外,G2级别的反应能量结果表明,重要的中性分子HCCCX(X=N,P)可以通过HCCCX+(X=N,P)而获得。
The mechanism of reaction between CP and C2H2 + has been studied in detail by using quantum chemical calculation method. The calculated results show that the main product generated by the kinetic favorable reaction channel is HCCCP +. The reaction begins with the CP molecule’s carbon atom attacking the C2H2 + π electron in a barrierless fashion to directly generate the 1-phosphorous-cyclopropylene cation. The cation finally cleaves through the C-H bond to produce the final product HCCCP +. The reaction mechanism of CP + C2H2 + is similar to CN + C2H2 +. In addition, the G2 level of reaction energy results show that the important neutral molecule HCCCX (X = N, P) can be obtained by HCCCX + (X = N, P).