论文部分内容阅读
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.
A novel dinuclear nickel complex [(C18H54N12N i2) .4ClO4 was synthesized by the reaction of triethylenetetramine and nickel perchlorate, and its crystal structure was determined by X-ray diffraction. According to the crystal structure data, the molecular orbital energy , Charge distribution, contribution of frontier orbital and NBO are analyzed in detail.The results show that the chlorate contributes the most to the highest occupied molecular orbital (HOMO), while LUMO ligands triethylenetetramine The largest contribution; the interaction between the complex atoms occurs mainly in the central atom Ni and its surrounding N atoms.