Theoretical study of intermolecular interactions in CB4H8–HOX (X = F, Cl, Br, I) complexes

• Hypohalous acids show hydrogen bond and dihydrogen bond interactions with CB4H8 molecule.
• Non-classical B–B⋯H interactions are observed between HOX and CB4H8 molecules.
• Non-classical interactions are more stable than HB and DiHB interactions.
• The amount of charge transfers and E(2) depicted an increasing in stronger intermolecular complexes.

The molecular aggregation based on intermolecular interactions between CB4H8 and HOX (X = F, Cl, Br and I) with particular emphasis on their bonding characteristics have been investigated using second order Moller–Plesset perturbation (MP2) method with aug-cc-pVDZ basis set. Different kinds of interactions including hydrogen bond (HB; H⋯O, XH; H⋯X), dihydrogen bond (DiHB; H⋯H) and non-classical B–B⋯H interactions were found between CB4H8 and HOX molecules. The structures of complexes have been analyzed using AIM and natural bond orbital methodologies. Good correlations have been found between the interaction energies (SE), the second-order perturbation energies E(2), and the charge transfer qCT in the studied systems.

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