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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 : n H 2 ( n = 1-4) complexes. All B 4 X 6 : n H 2 ( n = 1-4) complexes show attractive patterns, with B 4 O 6 : n H 2 systems showing remarkable behavior with larger binding energies and smaller B···H 2 distances as compared to the other structures with different X.

Complexes Between Adamantane Analogues B4X6 -X = {CH2, NH, O ; SiH2, PH, S} - and Dihydrogen, B4X6:nH2 (n = 1–4)