B-Hb:X (X= N, O, P, S, F, Cl, Br) interactions: A density functional study

Density functional theory calculation on BHb:X interaction (X= N, O, P, S, F, Cl, Br) is performed. HOMO energy predicts the feasibility of such complexation. Steric and electronic effects play significant role on geometry of the complexes. Interaction energy suggests that the interaction is moderately strong (< 5.00 kcal mol(-1)) in nature and the complexes are stable in both gas and solvent phase. Electron donating group on: X facilitates the interaction whereas electron withdrawing group impedes the same. MP2 and CCSD(T) calculations further confirm the suitability of B97X-D and M06-2X functional for studying such interactions. Dispersive interaction is the primary mode of interaction in stabilizing the complexes. H-1 NMR and IR study are also performed. Thermochemical analysis advocates exothermic nature of complexation.