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Molecules 2015, 20(6), 11297-11316; doi:10.3390/molecules200611297

Triel Bonds, π-Hole-π-Electrons Interactions in Complexes of Boron and Aluminium Trihalides and Trihydrides with Acetylene and Ethylene

1
Kimika Fakultatea, Euskal Herriko Unibertsitatea UPV/EHU and Donostia International Physics Center (DIPC), P.K. 1072, 20080 Donostia, Spain
2
Ikerbasque, Basque Foundation for Science, 48011 Bilbao, Spain 
Academic Editor: Antonio Frontera
Received: 30 April 2015 / Accepted: 15 June 2015 / Published: 19 June 2015
(This article belongs to the Special Issue Noncovalent pi-Interactions)
View Full-Text   |   Download PDF [1224 KB, uploaded 19 June 2015]   |  

Abstract

MP2/aug-cc-pVTZ calculations were performed on complexes of aluminium and boron trihydrides and trihalides with acetylene and ethylene. These complexes are linked through triel bonds where the triel center (B or Al) is characterized by the Lewis acid properties through its π-hole region while π-electrons of C2H2 or C2H4 molecule play the role of the Lewis base. Some of these interactions possess characteristics of covalent bonds, i.e., the Al-π-electrons links as well as the interaction in the BH3-C2H2 complex. The triel-π-electrons interactions are classified sometimes as the 3c-2e bonds. In the case of boron trihydrides, these interactions are often the preliminary stages of the hydroboration reaction. The Quantum Theory of “Atoms in Molecules” as well as the Natural Bond Orbitals approach are applied here to characterize the π-hole-π-electrons interactions. View Full-Text
Keywords: boron and aluminium Lewis acid centres; π-hole; triel bond; Quantum Theory of “Atoms in Molecules”; Natural Bond Orbitals approach boron and aluminium Lewis acid centres; π-hole; triel bond; Quantum Theory of “Atoms in Molecules”; Natural Bond Orbitals approach
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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MDPI and ACS Style

Grabowski, S.J. Triel Bonds, π-Hole-π-Electrons Interactions in Complexes of Boron and Aluminium Trihalides and Trihydrides with Acetylene and Ethylene. Molecules 2015, 20, 11297-11316.

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