Acta Phys. -Chim. Sin. ›› 2006, Vol. 22 ›› Issue (07): 856-859.doi: 10.3866/PKU.WHXB20060717

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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

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