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Molecules 2017, 22(12), 2150; doi:10.3390/molecules22122150

New Type of Halogen Bond: Multivalent Halogen Interacting with π- and σ-Electrons

1
Faculty of Chemistry, University of the Basque Country and Donostia International Physics Center (DIPC), P.K. 1072, 20080 Donostia, Spain
2
IKERBASQUE, Basque Foundation for Science, 48011 Bilbao, Spain
Received: 9 November 2017 / Revised: 29 November 2017 / Accepted: 1 December 2017 / Published: 5 December 2017
(This article belongs to the Special Issue Halogen Bonds and Beyond)
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Abstract

MP2/aug-cc-pVTZ calculations were performed for complexes of BrF3 and BrF5 acting as Lewis acids through the bromine centre, with species playing a role of Lewis base: dihydrogen, acetylene, ethylene, and benzene. The molecular hydrogen donates electrons by its σ-bond, while in remaining moieties—in complexes of hydrocarbons; such an electron transfer follows from π-electrons. The complexes are linked by a kind of the halogen bond that is analyzed for the first time in this study, i.e., it is the link between the multivalent halogen and π or σ-electrons. The nature of such a halogen bond is discussed, as well as various dependencies and correlations are presented. Different approaches are applied here, the Quantum Theory of Atoms in Molecules, Natural Bond Orbital method, the decomposition of the energy of interaction, the analysis of electrostatic potentials, etc. View Full-Text
Keywords: electron charge shifts; halogen bond; octet rule; hydrogen bond; σ-hole bond electron charge shifts; halogen bond; octet rule; hydrogen bond; σ-hole bond
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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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Grabowski, S.J. New Type of Halogen Bond: Multivalent Halogen Interacting with π- and σ-Electrons. Molecules 2017, 22, 2150.

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