title: On the Importance of π-Hole Beryllium Bonds: Theoretical Study and Biological Implications.
abstract: In this study, the ability of beryllium compounds to establish π-hole bonding interactions has been evaluated at the RI-MP2/def2-TZVPD level of theory. A search of the Protein Data Bank revealed some X-ray crystal structures in which BeF3-moieties act as electron-acceptor entities. We have used [Mg(BeF3)(HCOO)] (1) as a π-hole bond donor and CO, CH3CN, NH3, O(CH3)2, S(CH3)2, H3PO, and glycine as electron-rich entities. In all cases, favorable binding energies were obtained, reflecting the attractive nature of the interaction involving the trivalent beryllium atom (-BeF3moiety). In addition, we have used Bader's theory of "atoms in molecules" and noncovalent interaction (NCI) plot analysis to further investigate and characterize the π-hole complexes described herein. To the best of our knowledge, π-hole interactions involving beryllium have not hitherto been described in the literature.
authors.affiliation: Department of Chemistry, Universitat de les Illes Balears, Crta. de Valldemossa km 7.5, 07122, Palma de Mallorca, Spain.
authors.forename: Antonio
authors.identifier: http://orcid.org/0000-0002-5793-781X
authors.initials: A
authors.lastname: Bauzá
authors.affiliation: Department of Chemistry, Universitat de les Illes Balears, Crta. de Valldemossa km 7.5, 07122, Palma de Mallorca, Spain.
authors.forename: Antonio
authors.identifier: http://orcid.org/0000-0001-7840-2139
authors.initials: A
authors.lastname: Frontera
mesh_terms: D001608:Beryllium / Q000737:chemistry*; D018360:Crystallography, X-Ray; D004583:Electrons; D006860:Hydrogen Bonding; D008958:Models, Molecular; D011789:Quantum Theory
chemical_list: D001608:Beryllium
keywords: MEP analysis; PDB search; ab initio calculations; atoms in molecules (AIM) analysis; beryllium