Struct. Chem. 31, 1273–1279 (2020)

DOI: 10.1007/s11224-020-01556-2

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

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 sigma 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 Å) 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.