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New Type of Halogen Bond: Multivalent Halogen Interacting with π- and σ-Electrons
MP2/aug-cc-pVTZ calculations were performed for complexes of BrF(3) and BrF(5) 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 moietie...
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Formato: | Online Artículo Texto |
Lenguaje: | English |
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MDPI
2017
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6149982/ https://www.ncbi.nlm.nih.gov/pubmed/29206144 http://dx.doi.org/10.3390/molecules22122150 |
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author | Grabowski, Sławomir J. |
author_facet | Grabowski, Sławomir J. |
author_sort | Grabowski, Sławomir J. |
collection | PubMed |
description | MP2/aug-cc-pVTZ calculations were performed for complexes of BrF(3) and BrF(5) 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. |
format | Online Article Text |
id | pubmed-6149982 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2017 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-61499822018-11-13 New Type of Halogen Bond: Multivalent Halogen Interacting with π- and σ-Electrons Grabowski, Sławomir J. Molecules Article MP2/aug-cc-pVTZ calculations were performed for complexes of BrF(3) and BrF(5) 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. MDPI 2017-12-05 /pmc/articles/PMC6149982/ /pubmed/29206144 http://dx.doi.org/10.3390/molecules22122150 Text en © 2017 by the author. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Article Grabowski, Sławomir J. New Type of Halogen Bond: Multivalent Halogen Interacting with π- and σ-Electrons |
title | New Type of Halogen Bond: Multivalent Halogen Interacting with π- and σ-Electrons |
title_full | New Type of Halogen Bond: Multivalent Halogen Interacting with π- and σ-Electrons |
title_fullStr | New Type of Halogen Bond: Multivalent Halogen Interacting with π- and σ-Electrons |
title_full_unstemmed | New Type of Halogen Bond: Multivalent Halogen Interacting with π- and σ-Electrons |
title_short | New Type of Halogen Bond: Multivalent Halogen Interacting with π- and σ-Electrons |
title_sort | new type of halogen bond: multivalent halogen interacting with π- and σ-electrons |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6149982/ https://www.ncbi.nlm.nih.gov/pubmed/29206144 http://dx.doi.org/10.3390/molecules22122150 |
work_keys_str_mv | AT grabowskisławomirj newtypeofhalogenbondmultivalenthalogeninteractingwithpandselectrons |