Complexes Between Adamantane Analogues B4X6 -X = {CH2, NH, O ; SiH2, PH, S} - and Dihydrogen, B4X6: n H2 (n = 1-4)

Abstract

In this work, we study the interactions between adamantane-like structures B₄X₆ with X = {CH₂, NH, O ; SiH₂, PH, S} and dihydrogen molecules above the Boron atom, with ab initio methods based on perturbation theory (MP2/aug-cc-pVDZ). Molecular electrostatic potentials (MESP) for optimized B₄X₆ systems, optimized geometries, and binding energies are reported for all B₄X₆:nH₂ (n = 1-4) complexes. All B₄X₆:nH₂ (n = 1-4) complexes show attractive patterns, with B₄O₆:nH₂ systems showing remarkable behavior with larger binding energies and smaller B···H₂ distances as compared to the other structures with different X.

Keywords: boron; hydrogen storage; noncovalent interactions; quantum chemistry.