Intermolecular complexes of [B6H6]2- with nH2 (n=1-8) molecules: a theoretical study

Ab initio calculations were used to analyze the interactions among [B6H6](2-) dianion with H-2 molecules at the MP2/aug-cc-pVTZ computational level. The vibrational spectrum of the optimized complexes has been studied for consolidation testing. The triangular faces at the surface of the [B6H6](2-) have enough potential to act as the main focus for interaction with H-2 molecules. The results show that the stabilization energies of the [B6H6](2-) increase with increasing H-2 number. The unscaled vibrational stretching frequencies B-H and H-2(H-H) show blue shifts and red shifts, respectively. The cooperativity in [B6H6](2-) H-2 complexes has been investigated. The Atoms in Molecules (AIM 2000) method was applied to analyze the interactions.