Complexes Between Adamantane Analogues B₄X₆ -X = {CH₂, NH, O ; SiH₂, PH, S} - and Dihydrogen, B₄X₆:<i>n</i>H₂ (<i>n</i> = 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

• hydrogen storage
• boron
• noncovalent interactions
• quantum chemistry