On the Importance of π-Hole Beryllium Bonds: Theoretical Study and Biological Implications.

Title On the Importance of π-Hole Beryllium Bonds: Theoretical Study and Biological Implications.
Authors Bauzá, A.; Frontera, A.
Journal Chemistry
DOI 10.1002/chem.201700682
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, CH3 CN, NH3 , O(CH3 )2 , S(CH3 )2 , H3 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 (-BeF3 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.

Citation Bauzá, A.; Frontera, A..On the Importance of π-Hole Beryllium Bonds: Theoretical Study and Biological Implications..

Related Elements

Beryllium

4 Be 9.012182000 Beryllium

See more Beryllium products. Beryllium (atomic symbol: Be, atomic number: 4) is a Block S, Group 2, Period 2 element with an atomic weight of 9.012182. Beryllium Bohr ModelThe number of electrons in each of Beryllium's shells is [2, 2] and its electron configuration is [He] 2s2. The beryllium atom has a radius of 112 pm and a Van der Waals radius of 153 pm. Beryllium is a relatively rare element in the earth's crust; it can be found in minerals such as bertrandite, chrysoberyl, phenakite, and beryl, its most common source for commercial production. Beryllium was discovered by Louis Nicolas Vauquelin in 1797 and first isolated by Friedrich Wöhler and Antoine Bussy in 1828. Elemental BerylliumIn its elemental form, beryllium has a gray metallic appearance. It is a soft metal that is both strong and brittle; its low density and high thermal conductivity make it useful for aerospace and military applications. It is also frequently used in X-ray equipment and particle physics. The origin of the name Beryllium comes from the Greek word "beryllos," meaning beryl.

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