The C–H⋯H–B dihydrogen bonded borane-trimethylamine dimer: A computational study

Formation of C–H⋯H–B dihydrogen bonded borane-trimethylamine dimer was investigated using ab initio and DFT-B3LYP methods using several basis sets. The H⋯H contact distance of less than 2.4 Å was used as a criterion to infer the formation of dihydrogen bonds. MP2 was the only method, which consistently predicted the formation of the C–H⋯H–B dihydrogen bonded dimer, with the stabilization energy in around 20 kJ mol−1. Further, molecular electrostatic potential derived charges as well as charges from the natural population analysis and AIM analysis support the formation of the dihydrogen bonding between oppositely charged hydrogen atoms.