Acta Phys. -Chim. Sin. ›› 1999, Vol. 15 ›› Issue (06): 481-487.doi: 10.3866/PKU.WHXB19990601

• ARTICLE •     Next Articles

Stduies of Distortion of [Pd(en)2Pd(en)2X2]4+n(X=Cl,Br,I) Chain

Wu Li-Ming, Huang Zun-Xing, Li Jun-Jian, Chen Hong, Zhang Yong-Fan, Zhou Li-Xin   

  1. Department of Chemistry,Fuzhou University,State Key Laboratory of Structural Chemistry,Fuzhou 350002
  • Received:1997-11-24 Revised:1998-04-10 Published:1999-06-15
  • Contact: Li Jun-Jian

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Abstract:

The distortion of an one dimensional transition-metal compound [Pd(cn)_2Pd(en)_2X_2]_n4+(X=Cl, Br, I) was studied by ab initio and EHT method. It was found that the degree of distortion was decided by the energy reduce of occupied orbit, interaction between metal nuclear and interaction among electrons. Base on it, the change rules of distortion and mixed-valence of [Pd(en)_2Pd(en)_2X_2]_n(4+)(M=Pt, Pd, Ni; X=Cl, Br, I) were explained reasonably. And it was shown that the δe of Pd in the complex varies linear with the deflection of d.

Key words: Peierls distortion, One dimensional transition-metal compound, Quantum chemistry studies