Complexes Between Adamantane Analogues BX -X = {CH, NH, O ; SiH, PH, S} - and Dihydrogen, BX:H ( = 1-4).

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