高等学校化学学报 ›› 2001, Vol. 22 ›› Issue (8): 1359.

• 研究论文 • 上一篇    下一篇

[Ti(CO)6(MPEt3)]-(M=Au,Ag,Cu)配合物稳定性及其电子性质的量子化学研究

苏忠民, 胡丽红, 初蓓, 仇永清, 王荣顺   

  1. 东北师范大学化学学院, 功能材料化学研究所, 长春 130024
  • 收稿日期:2000-06-12 出版日期:2001-08-24 发布日期:2001-08-24
  • 通讯作者: 苏忠民(1960年出生),男,博士,教授,博士生导师,从事功能材料化学实验与理论和应用量子化学研究.
  • 基金资助:

    教育部归国人员基金(批准号:教外司[1998]679号);教育部优秀年青教师基金(批准号:教技司[2000]65号);吉林省科技发展计划基金(批准号:9802059)

Quantum Chemical Studies of Metal-metaLInteraction and Properties of complex [Ti(CO)6(MPEt3)]- (M=Au,Ag,Cu)

SU Zhong-Min, HU Li-Hong, CHU Bei, QIU Yong-Qing, WANG Rong-Shun   

  1. Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, China
  • Received:2000-06-12 Online:2001-08-24 Published:2001-08-24

摘要: 采用abinitioHF和密度泛函B3LYP方法对[Ti(CO)6(AuPEt3)]-配合物稳定性进行系统理论计算,并对Ti—Au金属-金属相互作用能运用完全均衡校正法对基函数重叠误差(BSSE)进行较正.理论优化的结构与X射线衍射晶体结构实验值基本相符,Ti—Au相互作用能为10.8575eV(B3LYP/BSSE).进一步探讨Cu族元素为中心的同系配合物离子[Ti(CO)6(MPR3)]-(M=Cu,Ag;R=Me,H)的电子性质及结合能规律,结果表明:Cu族化合物中,Au形成了较为稳定的化合物,表现出金属-金属相互作用影响比较明显.

关键词: [Ti(CO)6(AuPEt3)]-, 密度泛函理论, Abinitio, BSSE, 金属-金属相互作用

Abstract: The stability of [Ti(CO)6(AuPEt3)]- was studied systematically by using ab initio HFand density functional theory(DFT) B3LYPmethods. The molecular structures of calculation were in agreement with the XRDcrystal data. The basis set superposition error (BSSE) was corrected by the counterpoise method, the interaction energy of Ti-Au was 10.8575 eV (B3LYP/BSSE). Electronic properties and regularities of interaction in [Ti(CO)6(MPEt3)]- (M=Au, Ag, Cu) centered by Cu group elements were discussed. The calculation results showed that [Ti(CO)6(AuPEt3)]- was the most stable in the complexes of Cu group, and the interaction of metal metaLIn it was striking.

Key words: Ti(CO)6(AuPEt3)]-, Density functional theory (DFT), Ab-initio, BSSE, Metal metaLInteraction

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