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On the Importance of π-Hole Beryllium Bonds: Theoretical Study and Biological Implications.
- Source :
-
Chemistry - A European Journal . 4/19/2017, Vol. 23 Issue 22, p5375-5380. 6p. - Publication Year :
- 2017
-
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 (-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. [ABSTRACT FROM AUTHOR]
- Subjects :
- *BERYLLIUM
*METAL bonding
*CRYSTAL structure
*MOLECULAR interactions
*ELECTRONS
Subjects
Details
- Language :
- English
- ISSN :
- 09476539
- Volume :
- 23
- Issue :
- 22
- Database :
- Academic Search Index
- Journal :
- Chemistry - A European Journal
- Publication Type :
- Academic Journal
- Accession number :
- 122577148
- Full Text :
- https://doi.org/10.1002/chem.201700682