Inorganic Chemistry, Vol.35, No.13, 3964-3966, 1996
Theoretical-Study of Metal-Tetrahydroborato Ligand Interactions in (Y(THF)(4)(BH4)2)(+)
Ab initio calculations for the [Y(H2O)(4)(BH4)(2)](+) complex, a model of [Y(THF)(4)(BH4)(2)](+), have been carried out to study the metal-BH4- ligand interactions. Our calculations for various isomers with different BH4- 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.
Keywords:MOLECULAR-ORBITAL METHODS;GAUSSIAN-TYPE BASIS;COORDINATION MODES;ORGANIC-MOLECULES;TRANSITION-METAL;BASIS-SETS;ABINITIO;COMPLEX;TI(BH4)3;AU