Complexes between bicyclic boron derivatives and dihydrogen: the importance of strain

Abstract

The 1:1 complexes of neutral derivatives of borabicyclo[2.2.2] and borabicyclo[3.3.3] with dihydrogen have been studied by means of MP2 computational methods. In all cases, an interaction between the boron atom and the σ bond of dihydrogen is observed. The chemical environment of the boron atom plays an important role in the observed intermolecular distance and binding energies. Very short intermolecular distances (B-H distances shorter than 1.5 A) are obtained for several cases and binding energies up to − 97 kJ mol−1. The importance of strain has been confirmed with analogous non-cyclic systems that have been distorted to increase the non-planarity of the boron atom.