Abstract
AbstractDensity 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 ωB97X‐D and M06‐2X functional for studying such interactions. Dispersive interaction is the primary mode of interaction in stabilizing the complexes. 1H NMR and IR study are also performed. Thermochemical analysis advocates exothermic nature of complexation.
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