[Co(bamp)(aep)Cl]^(2+)体系2个几何异构体的理论研究  

A Theoretical Study on the Two Geometric Isomers in the [Co(bamp)(aep)Cl]^(2+) System

作　　者：温祖标[1] 刘超[2] 鲁顺保[1] 郭辉瑞[3] 

机构地区：[1]江西师范大学化学化工学院,南昌330022 [2]石家庄经济学院宝石与材料工艺学院,石家庄050031 [3]宜春学院配位催化研究所,宜春336000

出　　处：《复旦学报（自然科学版）》2009年第1期18-23,共6页Journal of Fudan University：Natural Science

基　　金：国家自然科学基金资助项目(200261002);贵州省自然科学基金资助项目(003060)

摘　　要：用量子化学从头计算方法,在赝势基组RHF/LANL2DZ的水平上对[Co(bamp)(aep)Cl]2+[bamp=2,6-(二氨甲基)吡啶,aep=2-(氨乙基)吡啶]体系的2个可能的几何异构体进行了结构优化,对其异构体的键长、键角、基态能量进行了计算,并比较了2个几何异构体的变形性和基态能量,发现2个异构体m1,m2的变形性相差较小,但异构体m1比异构体m2的基态能量更低,这可能是异构体m1存在C—H…π结构所致.The computational results for the two geometric isomers in the [Co(bamp)(aep)Cl]2+ system have been obtained by using an ab initio at RHF/LANL2DZ level(bamp=2,6-aminomethylpyridine,aep=2-aminoethylpyridine).A comparison of angle deviation and total energy of them shows that the angle deviations of two isomers m1and m2 are very small,but energy of isomer m1 is lower than that of isomer m2.It is interpreted as consequences of the C—H…π interaction in the isomer m1.

关 键 词：钴(Ⅲ)配合物 C—H…π结构 量子化学计算 构型选择性 

分 类 号：O627.8[理学—有机化学]