[Co(ptma)(amp)Cl]2+体系异构体优势构型的理论研究

A Theoretical Study on the Preference of Isomers in the [Co(ptma)(amp)Cl ]^(2+) System

用量子化学从头计算方法 ,在赝势基组RHF/LANL2DZ的水平上对 [Co(ptma) (amp)Cl4][ZnCl”4 ](ptma =N - ( 2 -吡啶基甲基 )丙二胺 ,amp =2 - (氨基甲基 )吡啶 )体系的十个可能的几何异构体 (四个经式异构体和六个面式异构体 )进行了结构优化以及各异构体基态能量计算 ,并对它们的变形性以及能量进行比较 ,其中f2’ ;f3’ ;m3;m4四个异构体的变形性比其他异构体小 ,它们的能量也比其他异构体低 ,这可能与四个异构体都存在C -H…

The computational results for the ten possible geometric isomers (four mer-isomers and six facial-isomers) in the \[Co(ptma)(amp)Cl\] 2+ system have been obtained by using an ab initio at RHF/LANL2DZ level (ptma = N-(2-pyridylmethyl)propylenediamine;amp = 2-(Aminomethyl)pyridine) A comparison of angle deviation and total energy of them shows that the angle deviation and energy of f2', f3', m3, m4 are smaller than other isomers. It is interpreted as consequences of the C-H...πinteraction between the ligands in these isomers.