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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 ,其中f2’为最低
Three [Co (N (2pyridylmethyl) N, N dimethylethylenediamine) (2 (aminomethyl) pyridine) Cl] [ZnCl4] systems were synthesized by peroxides and controlled hydrolysis. isomer. 1 HNMR detection showed that they are the isomers of the title system, and one of the isomers of the crystal structure to be resolved to determine its structure f2 ’. Using ab initio calculations, the structural optimization of the ten possible geometric isomers (four and six isomers) of the system at the pseudo-potential group RHF / LANL2DZ level And ground state energy calculation, f2 ’; f3; m3; m4 four isomers containing C-H ... π structure of the ground state energy is lower than other isomers, where f2’ is the lowest