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

摘要

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