Abstract:

 The ab initio calculations of the transition metal 1,2-bidentate thiolato complexes Co(mpo)3、Fe(mpo)3 and Ni(mpo)2 have been performed using the G94W software at Hartree-Fock level and LanL2DZ basis set, which is a double-zeta basis set containing effective core potential (ECP) representations of electrons near the nucler for the third and the post-third row atoms. The stabilities of the complexes, some frontier orbital energies, the total atomic charges in these complexes and the compositions of the HOMO have been investigated. The results obtained may be useful as references for teh synthesis of the transition metal 1,2-bidentate complexes, the molecufar structure analysis and the study of the active site in the enzymes and protein s, etc.

Key words: Ab initio, LanL2DZ basis set, Bidentate thiolato complex, Complex stability, Orbital energy, Atomic charge