物理化学学报 >> 2006, Vol. 22 >> Issue (07): 856-859.doi: 10.3866/PKU.WHXB20060717

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高氯酸化三邻菲啰啉合镍晶体结构研究

陈虎;许兴友;高健;杨绪杰;陆路德;汪信   

  1. 南京理工大学化工学院, 南京 210094; 淮海工学院化工系, 江苏 连云港 222005
  • 收稿日期:2005-12-17 修回日期:2006-02-20 发布日期:2006-06-27
  • 通讯作者: 陆路德 E-mail:lulude@mail.njust.edu.cn

Study on Crystal Structure of [Ni(phen)3](ClO4)2

CHEN Hu;XU Xing-You;GAO Jian;YANG Xu-Jie;LU Lu-De;WANG Xin   

  1. Materials Chemistry Laboratory, Nanjing University of Science and Technology, Nanjing 210094, P. R. China; Department of Chemical Engineering, Huahai Institute of Technology, Lianyungang 222005, P. R. China
  • Received:2005-12-17 Revised:2006-02-20 Published:2006-06-27
  • Contact: LU Lu-De E-mail:lulude@mail.njust.edu.cn

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摘要： 用Ni(ClO4)2合成了高氯酸阴离子和三邻菲啰啉合镍阳离子组成的盐晶体, 晶体结构由X射线衍射确定. 晶体属P21/n空间群, a=0.9388(2) nm, b=3.0139(5) nm, c=1.2974(2) nm, β=111.054(3)º, V=3.426(1) nm3. 采用hyperchem程序包的半经验方法ZINDO/1计算了该配合物的最优化结构, 原子电荷分布很好地佐证了晶体结构的配位环境.

关键词: 单核镍配合物, 晶体结构, 红外光谱, 量化计算

Abstract: A new complex [Ni(phen)3](ClO4)2 was synthesized by transition metal Ni2+ with phen(1,10-phenanthroline). The crystal structure of the complex was determined by X-ray diffraction. The complex crystalizes in monoclinic system, space group P21/n with a=0.9388(2) nm, b=3.0139(5) nm, c=1.2974(2) nm, β=111.054(3)º, V=3.426(1) nm3. Quantum chemistry calculation was performed to the complex by using semi-empirical method with ZINDO/1 of hyperchem 7.0 program package. The optimized structure has been investigated. Atomic charge distribution results provided a good testimony for the coordination condition in the crystal structure.

Key words: Mononuclear nickel complex, Crystal structure, IR spectrum, Quantum chemistry calculation