The B–C and C–C bonds as preferred electron source for H-bond and Li-bond interactions in complex pairing of C4B2H6 with HF and LiH molecules

Ab initio calculations were used to analyze the interaction of C4B2H6 with HF and LiH molecules at the mp2/6-311++g(2d,2p) computational level. Interaction of C4B2H6 with HF results to H–F···H–C and C–B···H–F, C–C···H–F hydrogen bond as well as B–H···H–F dihydrogen bond complexes. Also interaction of C4B2H6 with LiH results to B–C···LiH, C–C···LiH and B–H···LiH lithium bond as well as C–H···H–Li dihydrogen complexes. In the both cases, complexes involving interaction of HF or LiH with peripheral B–C and C–C bonds of the C4B2H6 backbone have greater stabilities. The structures of complexes have been analyzed using AIM and NBO methodologies.