物理化学学报 >> 1999, Vol. 15 >> Issue (06): 481-487.doi: 10.3866/PKU.WHXB19990601

研究论文    下一篇

[Pd(en)2Pd(en)2X2]4+n(X=Cl,Br,I)链的畸变研究

吴立明, 黄尊行, 李俊篯, 陈红, 章永凡, 周立新   

  1. 福州大学化学系，结构化学国家重点实验室，福州
  • 收稿日期:1997-11-24 修回日期:1998-04-10 发布日期:1999-06-15
  • 通讯作者: 李俊篯

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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摘要：

对一维卤桥过渡金属化合物[Pd（en）2Pd（en）2X2]n4+（X＝Cl，Br，I）应用量子化学从头算及EHT能带计算进行了研究，发现Peierls畸变的产生及程度取决于填充轨道能量的降低与核间及电子间相互作用,合理解释了[Pd（en）2Pd（en）2X2]n4+（M=Pt，Pd，Ni；X＝Cl，Br，I）化合物畸变及混合价的递变规律．分析了Peierls畸变的产生对能隙及混合价的影响，得出了[Pd（en）2Pd（en）2X2]n4+（X＝Cl，Br，I）体系Pd的电荷差δe与偏移长度d存在线性关系的规律．

关键词: Peierls畸变, 一维过渡金属化合物, 量子化学研究

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