Revisiting Aromaticity and Chemical Bonding of Fluorinated Benzene Derivatives

Vista sencilla de ítem
dc.contributor.authorTorres-Vega, Juan J.
dc.contributor.authorVásquez-Espinal, Alejandro
dc.contributor.authorRuiz, Lina
dc.contributor.authorFernández-Herrera, María A.
dc.contributor.authorAlvarez-Thon, Luis
dc.contributor.authorMerino, Gabriel
dc.contributor.authorTiznado, William
dc.date.accessioned2023-05-23T17:24:48Z
dc.date.available2023-05-23T17:24:48Z
dc.date.issued2015-06
dc.descriptionIndexación: Scopuses
dc.description.abstractThe 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.es
dc.description.urihttps://chemistry-europe-onlinelibrary-wiley-com.recursosbiblioteca.unab.cl/doi/10.1002/open.201402110
dc.identifier.citationChemistry Volume 4, Issue 3, Pages 302 - 3071 June 2015es
dc.identifier.doi10.1002/open.201402110
dc.identifier.issn2191-1363
dc.identifier.urihttps://repositorio.unab.cl/xmlui/handle/ria/49901
dc.language.isoenes
dc.publisherWiley-VCH Verlages
dc.rights.licenseAtribución 4.0 Internacional (CC BY 4.0)
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/deed.es
dc.subjectadaptive natural partitioning analysises
dc.subjectaromaticityes
dc.subjectfluorinated benzeneses
dc.subjectinduced magnetic fieldses
dc.subjectmagnetically induced current densityes
dc.titleRevisiting Aromaticity and Chemical Bonding of Fluorinated Benzene Derivativeses
dc.typeArtículoes
Archivos
Bloque original
Mostrando 1 - 1 de 1
No hay miniatura disponible
Nombre:
ChemistryOpen - 2015 - Torres‐Vega - Revisiting Aromaticity and Chemical Bonding of Fluorinated Benzene Derivatives.pdf
Tamaño:
2.9 MB
Formato:
Adobe Portable Document Format
Descripción:
Descargar
Bloque de licencias
Mostrando 1 - 1 de 1
No hay miniatura disponible
Nombre:
license.txt
Tamaño:
1.71 KB
Formato:
Item-specific license agreed upon to submission
Descripción:
Descargar
Colecciones
FCE - Artículos de Revista