Theoretical studies of intermolecular interactions of arachno-pentaborane (11) with HF and LiH

Ab initio calculations were used to analyze the interactions of arachno-B5H11 with HF and LiH at the MP2/6-311++g(d,p) computational level. The B5H11 interact with HF and LiH through both its terminal and bridged hydrogens. Interaction of Hb with HF and LiH result to Hb…F hydrogen and Hb…H dihydrogen bonds, respectively. In contrast, Ht…H and Ht…Li bonds were obtained from interactions of Ht of B5H11 with HF and LiH. In the two complexes named as S4 and S6 the B5H11 shows interesting ability for trapping the HF and LiH molecules in host–guest like interactions. The structures obtained have been analyzed using AIM methodology.