Theoretical Study of Metal-Tetrahydroborato Ligand Interactions in [Y(THF)(4)(BH(4))(2)](+).
Ab initio calculations for the [Y(H(2)O)(4)(BH(4))(2)](+) complex, a model of [Y(THF)(4)(BH(4))(2)](+), have been carried out to study the metal-BH(4)(-) ligand interactions. Our calculations for various isomers with different BH(4)(-) coordination modes allow us to explore the electronic and electrostatic interactions in details. It is found that both electronic and electrostatic effects are of almost equal importance.
Xu
Zhitao
Z
Department of Chemistry, The Hong Kong University of Science & Technology, Clear Water Bay, Kowloon, Hong Kong.
Lin
Zhenyang
Z