双核镍配合物[(C_(18)H_(54)N_(12)Ni_2)]·4ClO_4的合成及量子化学计算  

Crystal Structure and Quantum-Chemical Calculation of Dinuclear Nickel(Ⅱ) Complex [(C_(18)H_(54)N_(12)Ni_2)]·4ClO_4

作　　者：李仕辉[1] 赵艳[2] 

机构地区：[1]洛阳师范学院化学化工学院,河南洛阳471022 [2]洛阳师范学院物理与电子信息学院,河南洛阳471022

出　　处：《洛阳师范学院学报》2011年第8期50-53,共4页Journal of Luoyang Normal University

摘　　要：用三乙烯四胺与高氯酸镍反应,合成了一个新的双核镍配合物[(C18H54N12N i2).4ClO4,并用X射线衍射测定了其晶体结构.依据晶体结构数据,对配合物分子轨道能量、电荷分布、前线轨道的贡献及自然键轨道(NBO)进行了详细的分析.分析表明:氯酸根对最高占据轨道(HOMO)的贡献最大,最低空轨道(LUMO)中配体三乙烯四胺的贡献最大;配合物原子之间的相互作用主要发生在中心原子Ni与其周围的N原子上.Synthesis of new dinuclear nickel（Ⅱ） complex [（C18H54N12Ni2）·4ClO4 is achieved by the reaction of Ni （ ClO4 ） 2 with triethylenetetramine, and its crystal structure is examined by X-ray. According to the data of crystal structure, for complex of Member orbit＇ s Energy, electric charge distribute, contribution of front Orbit and NBO are analyzed in depth. The analysis enunciates that Chloric acid root makes the most contribution for HOMO, for triethylenetetramine of LUMO also. The interaction of complex＇ s atom occurrence mainly between occurred on center atom Ni and atom N around it.

关 键 词：三乙烯四胺 双核镍(Ⅱ) 晶体结构 配合物 量子化学计算 

分 类 号：O641[理学—物理化学]