Electronic Structure and Chemical Bonding of a Tetranuclear Neodymium Complex Nd_4O(OR)_4(NR'_2)_6

摘要

The nonrelativistic DV-Xα-SCC method was used to study the electronic structure and chemi-cal bonding of tetranuclear neodymium complex Nd4O（OR）4（NR′2）6,with emphasis on the bonding charac-ter of the central μ4-O atom and the four Nd atoms.The results of calculation show that the μ4-O atom usesits sp3 valence orbitals to contribute four O-Nd bonding MOs with character of multicenter bond apparent-ly.The Mulliken population analysis shows that the overlap population between Nd atoms is almost equal tozero,therefore there is no direct metal-metal bond between Nd atoms.The coordination number of Nd in thecomplex is discussed briefly.