Acta Phys. -Chim. Sin. ›› 2000, Vol. 16 ›› Issue (07): 608-612.doi: 10.3866/PKU.WHXB20000707

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Electronic Structure and Related Chemical Properties of Complexes M(bpy)2+3(M=Fe,Ru,Os)

Zheng Kang-Cheng, Kuang Dai-Bin, Wang Ju-Ping, Shen Yong   

  1. School of Chemistry and Chemical Engineering,Zhongshan University,Guangzhou 510275
  • Received:1999-10-12 Revised:2000-01-14 Published:2000-07-15
  • Contact: Zheng Kang-Cheng E-mail:ceszkc@zsu.edu.cn

Abstract:

Theoretical studies on a series of complexes M(bpy)32+ (M=Fe, Ru, Os) are carried out with DFT method at B3LYP/LanL2DZ level .The electronic structure and related chemical properties of complexes M(bpy)32+,in particular, the regularities of the centre atomic effects on coordination bond lengths, spectroscopical properties, atomic net charge populations and the chemical stabilities of M(bpy)32+,have been investigated. The results obtained may be useful as references for the synthesis of the complexes, the mechanism analysis on photochemistry, electrochemistry and catalysis chemistry of the complexes, etc.

Key words: 2,2-bipyridine(bpy), Ru(II)bipyriding complex, Photochemistry, Electrochemistry, DFT method