[Co(N-(2-吡啶基甲基)-N’,N’-二甲基乙二胺)(2-(氨基甲基)吡啶)Cl]^(2+)配合物的合成、分离以及量子化学研究

Synthesis and Separation of Isomers in [Co(N-(2-pyridylmethyl) N,N-dimethyl-ethylenediamine) (2-(Aminomethyl)pyridine)Cl_4]

用过氧化物法和控制水解反应合成了 [Co(N ( 2 吡啶基甲基 ) N ,N 二甲基乙二胺 ) ( 2 (氨基甲基 )吡啶 )Cl][ZnCl4]体系的三个异构体。1 HNMR检测表明它们是标题体系中的异构体 ,并对其中一异构体的晶体结构加以解析 ,确定其结构f2’。用量子化学从头计算方法 ,在赝势基组RHF/LANL2DZ的水平上对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 )进行了结构优化及基态能量计算 ,f2’ ;f3;m3;m4四个含有C—H…π结构的异构体的基态能量比其他异构体低 。

Three geometric isomers of a new \[Co(N (2 pyridylmethyl) N,N dimethyl ethylene diamine )(2 (Aminomethyl)pyridine)Cl\]\ system have been synthesised by using decomposing per oxide complex and control base hydrolysis methods and characterized by using 1H NMR spectra. The crystal structure of an isomer (f2’) has been determined by single crystal X ray diffraction method. The computational results for the ten possible geometric isomers (four mer isomers and six facial isomers) in this system have been obtained by using an ab initio at RHF/LANL2DZ level, the total energies of the isomers f2’, f3, m3, m4 with C—H…πstructure are lower than the other isomers in this system, and the isomer f2’ has the lowest of total energy.