环丙烷及环丁烷甲基化合物开环反应机理的从头算研究

Ab initio study on the ring opening reactions of cyclopropymethanide and cyclobutylmethanide

利用MP4SDQ及CCSD从头算方法 ,研究了环丙烷及环丁烷甲基化合物的开环反应 ,得到了反应体系的结构、能量、张力能等数据 .结果表明 ,三元环的开环反应的能垒比四元环约低 4 3kJ/mol,而张力能的缓解几乎相等 .

High level ab initio computations such as DFT/B3LYP,MP4SDQ and CCSD of the ring opening reactions of cyclopropymethanide and cyclobutylmethanide have been performed.The geometry,energy,strain energy,and the percent of strain energy released at the transition states for the reaction systems have been obtained.These results show that the barrier of three membered ring opening reaction is lower 4 3?kJ/mol than that of four membered ring opening while the calculated percent of strain energy released at the transition states are almost same for the two reaction systems.