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Open AccessArticle

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

1
Instituto de Química-Física “Rocasolano”, CSIC, Serrano, 119, E-28006 Madrid, Spain
2
Instituto de Química Médica, CSIC, Juan de la Cierva, 3, E-28006 Madrid, Spain
*
Author to whom correspondence should be addressed.
Academic Editors: Igor B. Sivaev, Narayan S. Hosmane and Bohumír Grűner
Molecules 2020, 25(5), 1042; https://doi.org/10.3390/molecules25051042
Received: 6 January 2020 / Revised: 16 February 2020 / Accepted: 19 February 2020 / Published: 26 February 2020
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. View Full-Text
Keywords: hydrogen storage; boron; noncovalent interactions; quantum chemistry hydrogen storage; boron; noncovalent interactions; quantum chemistry
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MDPI and ACS Style

Oliva-Enrich, J.M.; Alkorta, I.; Elguero, J. Complexes Between Adamantane Analogues B4X6 -X = {CH2, NH, O ; SiH2, PH, S} - and Dihydrogen, B4X6:nH2 (n = 1–4). Molecules 2020, 25, 1042.

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