Intermolecular complexes of nido-C2B3H7 with HF and LiH molecules: the theoretical studies,bonding properties and natural bond orbital (NBO) analysis

The changes in stabilization energy upon the formation of intermolecular hydrogen, dihydrogen and lithium bond complexes between C₂B₃H₇, LiH and HF have been investigated using MP2 method with aug-cc-pVDZ basis set. The interaction of HF with nido-C₂B₃H₇ could occur through the formation of B–H^?δ···^+δH–F, C–H^+δ···F^?δ–H and B–C···H–F classical and non-classical hydrogen bonds. The B–C bonds in backbone of the C₂B₃H₇ as electron donor interact with σ* orbital of HF as electron acceptor. Also interaction of LiH with nido-C₂B₃H₇ resulted in B–C···Li–H and B–H···LiH lithium bonds as well as C–H···H–Li dihydrogen bond complexes. In some of these complexes, LiH interacts with B–C bonds. Results are indicating that more stable complexes belong to interaction of HF and LiH with backbone of the nido-C₂B₃H₇. The AIM and NBO methods were used to analyze the intermolecular interactions; also the electron density at the bond critical point and the charge transfer of obtained complexes were studied.