Complexes Between Adamantane Analogues B(4)X(6) -X = {CH(2), NH, O ; SiH(2), PH, S} - and Dihydrogen, B(4)X(6):nH(2) (n = 1–4)

In this work, we study the interactions between adamantane-like structures B(4)X(6) with X = {CH(2), NH, O ; SiH(2), 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 B(4)X(6) systems, optimized geometries, and binding energies are reported for all B(4)X(6):nH(2) (n = 1–4) complexes. All B(4)X(6):nH(2) (n = 1–4) complexes show attractive patterns, with B(4)O(6):nH(2) systems showing remarkable behavior with larger binding energies and smaller B···H(2) distances as compared to the other structures with different X.