Density functional theory study on structural isomers and bonding of model complexes M(CO)5(BH3 · PH3) (M = Cr, Mo, W) and W(CO)5(BH3 · AH3) (A = N, P, As, Sb)

The influence of group 15 various substituents and effect of metal centers on metal-borane interactions and structural isomers of transition metal-borane complexes W(CO)5(BH3 · AH3) and M(CO)5(BH3 · PH3) (A = N, P, As, and Sb; M = Cr, Mo, and W), were investigated by pure density functional theory at BP86 level.