INDO STUDIES ON THE ELECTRONIC STRUCTURE OFLn(CCl_3COO)_3·phen·C_2H_5OH_2(Ln=Pr,Sm)

摘要

The electronic structure and chemical bonding of the title comp-lexes have been studied by an unrestricted INDO program made applicable forthe lanthanoid compounds.The results indicated:（1）In coordinated bonds O-Lnand N-Ln,5d orbitals of Ln have large contribution in all valence orbitalsof Ln and 4f orbitals have very small contribution.（2）The covalent chara-cter and ionic character are almost equal in the chemical bond which iscomparatively weak between phen,C2H5OH and Ln are mainly ionic with somecovalent character.