[Ti(CO)_6(MPEt_3)]^-(M=Au,Ag,Cu)配合物稳定性及其电子性质的量子化学研究

Quantum Chemical Studies of Metal-metal Interaction and Properties of complex [Ti(CO)_6(MPEt_3)]^- (M=Au,Ag,Cu)

采用 ab initio HF和密度泛函 B3LYP方法对 [Ti( CO) 6( Au PEt3) ]-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 1 0 .85 75 e V( 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

The stability of [Ti(CO) 6(AuPEt 3)] - was studied systematically by using ab initio HF and density functional theory(DFT) B3LYP methods. The molecular structures of calculation were in agreement with the XRD crystal data. The basis set superposition error (BSSE) was corrected by the counterpoise method, the interaction energy of Ti-Au was 10.857 5 eV (B3LYP/BSSE). Electronic properties and regularities of interaction in [Ti(CO) 6(MPEt 3)] - (M=Au, Ag, Cu) centered by Cu group elements were discussed. The calculation results showed that [Ti(CO) 6(AuPEt 3)] - was the most stable in the complexes of Cu group, and the interaction of metal metal in it was striking.