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Triel bonds-complexes of boron and aluminum trihalides and trihydrides with benzene

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Abstract

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 π-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 B…C and Al…C bond paths are analyzed which correspond to preferable interactions; for some of complexes, the additional halogen (X)–carbon, X…C, intermolecular bond paths exist.

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Acknowledgments

Financial support comes from Eusko Jaurlaritza (GIC IT-588-13) and the Spanish Office for Scientific Research (CTQ2012-38496-C05-04). Technical and human support provided by Informatikako Zerbitzu Orokora - Servicio General de Informática de la Universidad del País Vasco (SGI/IZO-SGIker UPV/EHU), Ministerio de Ciencia e Innovación (MICINN), Gobierno Vasco Eusko Jaurlanitza (GV/EJ), European Social Fund (ESF) is gratefully acknowledged.

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  1. Faculty of Chemistry, University of the Basque Country and Donostia International Physics Center (DIPC), P.K. 1072, 20080, Donostia, Spain

    Sławomir J. Grabowski

  2. IKERBASQUE, Basque Foundation for Science, 48011, Bilbao, Spain

    Sławomir J. Grabowski

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Grabowski, S.J. Triel bonds-complexes of boron and aluminum trihalides and trihydrides with benzene. Struct Chem 28, 1163–1171 (2017). https://doi.org/10.1007/s11224-017-0927-x

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