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Revisiting Aromaticity and Chemical Bonding of Fluorinated Benzene Derivatives

dc.contributor.authorTorres-Vega J.J.
dc.contributor.authorVásquez-Espinal A.
dc.contributor.authorRuiz L.
dc.contributor.authorFernández-Herrera M.A.
dc.contributor.authorAlvarez-Thon L.
dc.contributor.authorMerino G.
dc.contributor.authorTiznado W.
dc.date.accessioned2020-09-02T22:29:21Z
dc.date.available2020-09-02T22:29:21Z
dc.date.issued2015
dc.identifier10.1002/open.201402110
dc.identifier.citation4, 3, 302-307
dc.identifier.issn21911363
dc.identifier.urihttps://hdl.handle.net/20.500.12728/6428
dc.descriptionThe electron delocalization of benzene (C6H6) and hexafluorobenzene (C6F6) was analyzed in terms of the induced magnetic field, nucleus-independent chemical shift (NICS), and ring current strength (RCS). The computed out-of-plane component of the induced magnetic field at a distance (r) greater than or equal to 1.0 Å above the ring center correlates well (R2>0.99) with the RCS value. According to these criteria, fluorination has two effects on the C6 skeleton; concomitantly, the resonant effects diminish the π electron delocalization and the inductive effects decrease the charge density at the ring center and therefore reduce the magnitude of the paratropic current generated in this region. The equilibrium between both effects decreases aromaticity in the fluorinated benzene derivatives. These results can be extrapolated to determine the aromaticity of any derivative within the series of fluorinated benzene derivatives (C6H(6-n)Fn, where n=1-5). © 2014 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA.
dc.language.isoen
dc.publisherWiley-VCH Verlag
dc.subjectadaptive natural partitioning analysis
dc.subjectaromaticity
dc.subjectfluorinated benzenes
dc.subjectinduced magnetic fields
dc.subjectmagnetically induced current density
dc.titleRevisiting Aromaticity and Chemical Bonding of Fluorinated Benzene Derivatives
dc.typeArticle


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