Abstract
A computational investigation of coordinatively saturated transition metal boryl (L n MBR 2) complexes is reported. A combination of semiempirical quantum mechanics, ab initio quantum mechanics (Hartree Fock and density functional methods), and hybrid quantum mechanics/molecular mechanics are employed to investigate the structure and bonding of boryl complexes, in particular the extent of metalboron π bonding. It is concluded on the basis of calculated geometries, energies, spectroscopy and bonding analyses that for the boryl complexes studied, which cover a wide range of the important experimental prototypes, that metalboron π bonding is small to insignificant.
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