meso-苯基对卟吩异构化的取代基效应  

SUBSTITUTING GROUP EFFECTS OF m-PHENYLS ON THE ISOMERIZATION REACTION OF PORPHINE

作　　者：黄鸯珍[1] 马思渝[1] 

机构地区：[1]北京师范大学化学系,北京100875

出　　处：《北京师范大学学报（自然科学版）》2003年第5期650-655,共6页Journal of Beijing Normal University(Natural Science)

基　　金：国家自然科学基金资助项目 (2 9992 5 90 1)

摘　　要：用AM1MO方法和过渡状态理论研究了meso 对硝基苯、meso 苯和meso 对甲苯对卟吩异构化反应的影响 .具体计算了卟吩及 3个meso 苯基卟啉异构化的反应势能剖面 ,以及取代卟啉与卟吩异构化反应速率常数的比值 .结果表明 ,取代基的构型熵效应使得卟吩异构化的正反应加速 。The effects of m ( p nitrophenyl), m phenyl and m ( p methylphenyl) on the isomerization reaction of porphine are studied by using AM1 MO method and transition state theory. The reaction potential energy profiles and the ratios of the rate constant of porphine isomerization and m phenyl porphyrin ones are calculated in detail. The results show that the positive reaction ( trans→cis ) rates are enhanced by configuration entropy effects of substituting groups while the negative reactions ( cis→trans) are almost impossible because of the electronic effects of substituting groups.

关 键 词：meso-苯基对卟吩 异构化 取代基效应 AMl-M0方法 过渡态 

分 类 号：O626.1[理学—有机化学] O621.13[理学—化学]