Theoretical study of hydrogen and dihydrogen bond interaction of B6H10 with the HF molecule

Abstract

Ab initio calculations were used to analyze the interactions of B6H10 with an HF molecule at the MP2/6-311++g(d,p) and B3LYP/6-311++g(d,p) computational levels. B6H10 could interact with HF through both its terminal (Ht) and bridged (Hb) hydrogens. The interaction of Ht and Hb of B6H10 with HF could result in the formation of Ht···H and Hb···F dihydrogen and hydrogen bond complexes, respectively. The obtained structures have been analyzed with the Atoms in Molecules methodology.