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A search of the Protein Data Bank revealed some X\u2010ray crystal structures in which BeF<jats:sub>3<\/jats:sub><jats:sup>\u2212<\/jats:sup> moieties act as electron\u2010acceptor entities. We have used [Mg(BeF<jats:sub>3<\/jats:sub>)(HCOO)] (<jats:bold>1<\/jats:bold>) as a \u03c0\u2010hole bond donor and CO, CH<jats:sub>3<\/jats:sub>CN, NH<jats:sub>3<\/jats:sub>, O(CH<jats:sub>3<\/jats:sub>)<jats:sub>2<\/jats:sub>, S(CH<jats:sub>3<\/jats:sub>)<jats:sub>2<\/jats:sub>, H<jats:sub>3<\/jats:sub>PO, and glycine as electron\u2010rich entities. In all cases, favorable binding energies were obtained, reflecting the attractive nature of the interaction involving the trivalent beryllium atom (\u2010BeF<jats:sub>3<\/jats:sub> moiety). In addition, we have used Bader's theory of \u201catoms in molecules\u201d and noncovalent interaction (NCI) plot analysis to further investigate and characterize the \u03c0\u2010hole complexes described herein. To the best of our knowledge, \u03c0\u2010hole interactions involving beryllium have not hitherto been described in the literature.<\/jats:p>","DOI":"10.1002\/chem.201700682","type":"journal-article","created":{"date-parts":[[2017,3,7]],"date-time":"2017-03-07T08:22:49Z","timestamp":1488874969000},"page":"5375-5380","source":"Crossref","is-referenced-by-count":21,"title":["On the Importance of \u03c0\u2010Hole Beryllium Bonds: Theoretical Study and Biological Implications"],"prefix":"10.1002","volume":"23","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-5793-781X","authenticated-orcid":false,"given":"Antonio","family":"Bauz\u00e1","sequence":"first","affiliation":[{"name":"Department of Chemistry Universitat de les Illes Balears  Crta. de Valldemossa km 7.5 07122 Palma de Mallorca 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