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image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Computational and Th...arrow_drop_down
image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao
Computational and Theoretical Chemistry
Article . 2015 . Peer-reviewed
License: Elsevier TDM
Data sources: Crossref
image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao
Hal
Article . 2015
Data sources: Hal
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Halogen–halogen interactions in perhalogenated ethanes: An interacting quantum atoms study

Authors: Yahia-Ouahmed, Meziane; Tognetti, Vincent; Joubert, Laurent;

Halogen–halogen interactions in perhalogenated ethanes: An interacting quantum atoms study

Abstract

In this paper, intramolecular halogen–halogen interactions in perhalogenated ethanes CX3–CX′3 (X, X′ = F, Cl, Br) were investigated using Bader’s theory of Atoms in Molecules along the potential energy surface defined by the XCCX′ torsion angle. Besides examining the topology of the electron density in terms of critical points, we made use of Pendás’ interacting quantum atoms energy decomposition scheme in order to cast light on the nature of those interactions. Previous conclusions on the important role of the exchange interaction energy in such non-covalent interactions were confirmed, the presence or absence of bond critical points between halogens being rationalized in terms of the competition between primary and secondary exchange channels. Moreover, additional information was inferred from the source function that enables to quantify the role of distant atoms. Finally, we assessed the influence of the chosen computational protocol (basis set and dispersion correction) on the reported energetic decomposition.

Country
France
Keywords

Quantum theory of atoms in molecules (QTAIM), [CHIM] Chemical Sciences, Halogen bonds, [CHIM]Chemical Sciences, Bond critical points, Interacting quantum atoms (IQA)

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
43
Top 10%
Top 10%
Top 10%
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