Journal
STRUCTURAL CHEMISTRY
Volume 28, Issue 4, Pages 1163-1171Publisher
SPRINGER/PLENUM PUBLISHERS
DOI: 10.1007/s11224-017-0927-x
Keywords
Triel bond; pi-hole bond; Quantum Theory of Atoms in Molecules; Bond path; Electron charge density shifts; Boron and aluminum Lewis acid centers
Funding
- Eusko Jaurlaritza [GIC IT-588-13]
- Spanish Office for Scientific Research [CTQ2012-38496-C05-04]
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Triel bond is an interaction of an atom of the 13th Group of periodic system that acts as a Lewis acid with an electron rich species; it is analyzed here in complexes of benzene with boron and aluminum trihalides and trihydrides. MP2/aug-cc-pVTZ calculations were performed for these complexes and the interactions were analyzed with the use of Quantum Theory of Atoms in Molecules. It was found that benzene acts as the Lewis base not through a pi-electron system but through one of carbon centers that is characterized by the most negative charge if compared with other carbon atoms of benzene. Thus, the BaEuro broken vertical bar C and AlaEuro broken vertical bar C bond paths are analyzed which correspond to preferable interactions; for some of complexes, the additional halogen (X)-carbon, XaEuro broken vertical bar C, intermolecular bond paths exist.
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