环丙烯酮脱羰反应的理论研究

THEORETICAL STUDY ON THE DECARBONYLATION OF CYCLOPROPENONE

基于状态相关图，找到了环丙烯酮脱羰反应的最低能量途径．在ＭＰ２／６—３１Ｇ＊／／ＲＨＦ／６—３１Ｇ＊理论水平上对上述最低能量途径进行了从头算研究．结果表明，环丙烯酮脱羰反应有较小的活化势垒（约９２ｋＪ／ｍｏｌ），较大的反应趋势和较高的转化率．

The minimum_energy path of the decarbonylation reaction of cyclopropenone, based on the state coorelation diagram, is located. This path has been studied with ab initio method at MP2/6_31G*//RHF/6_31G* level. The calculated results show a small activation energy of about 92 KJ/mol, large spontaneous tendency, and high equilibrium conversion ratio of the decarbonylation reaction of cyclopropenone. Accordingly, the heat_destabillization of cyclopropenone having π_delocalization energy is explained.