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Chem. J. Chinese Universities ›› 2001, Vol. 22 ›› Issue (8): 1359.

• Articles • Previous Articles     Next Articles

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

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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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