The B-H-B bridging interaction in B-substituted oxazaborolidine-borane complexes: A theoretical study

Abstract

Ten oxazaborolidine-borane complexes, nine among them boron-substituted (B-R, R=CH3, CF3, and OCH3), are carefully analysed using quantum-chemistry methods to determine their equilibrium geometries and the corresponding oxazaborolidine-borane interaction energies. It is observed that in all B-trifluoromethyl substituted oxazaborolidine-borane complexes and in one B-methyl substituted complex the B-H-B bond is formed and the interaction energies are 1.5-2.5 times as large as in other investigated complexes. We believe that the presented results may be helpful in experimental recognition of oxazaborolidine-borane complexes which may appear, inter alia, as reaction intermediates. © 2012 The Author(s).