Theoretical investigation of H···F and H···H intermolecular interactions of nido-CB4H8 with HF molecule

Abstract

Ab initio calculations were applied to analyze the interactions of carborane nido-CB4H8 with HF at MP2/aug-cc-pVDZ computational level. The CB4H8 interacts with HF through both its terminal and bridged hydrogens and resulting to H···F hydrogen and H···H dihydrogen bonds. Also non-classical B–B…HF interactions have been observed in the complex formation of CB4H8 with HF at this level. The obtained complexes have been analyzed with the Atom in Molecules and natural bond orbital methods.