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On the Importance of π‐Hole Beryllium Bonds: Theoretical Study and Biological Implications
Author(s) -
Bauzá Antonio,
Frontera Antonio
Publication year - 2017
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201700682
Subject(s) - beryllium , moiety , chemistry , crystallography , molecule , non covalent interactions , atom (system on chip) , binding energy , atoms in molecules , acceptor , computational chemistry , stereochemistry , atomic physics , hydrogen bond , organic chemistry , physics , computer science , embedded system , condensed matter physics
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 BeF 3 − moieties act as electron‐acceptor entities. We have used [Mg(BeF 3 )(HCOO)] ( 1 ) as a π‐hole bond donor and CO, CH 3 CN, NH 3 , O(CH 3 ) 2 , S(CH 3 ) 2 , H 3 PO, 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 (‐BeF 3 moiety). 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.