Solvatochromism and electrophilicity

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dc.contributor.authorCaroli Rezende, Marcos
dc.contributor.authorDominguez, Moises
dc.contributor.authorAracena, Andres
dc.contributor.authorMillan, Daniela
dc.date.accessioned2024-01-10T14:21:41Z
dc.date.available2024-01-10T14:21:41Z
dc.date.issued2011
dc.description.abstractSolvatochromic dyes that exhibit a negative or a positive behaviour may be distinguished and their solvatochromism predicted with the aid of DFT-based indices, such as their electrophilicity omega, hardness eta and by the Fukui electrophilic functions f(G)(+) of the donor and acceptor moieties of the molecule, calculated in the gas-phase and in solvents treated as polarised continua. The protocol was successfully applied to 10 examples of phenolate betaines from the literature, five of them exhibiting a negative and five a positive solvatochromism. (C) 2011 Elsevier B.V. All rights reserved.
dc.description.funderFondecyt
dc.fechaingreso.objetodigital2024-04-02
dc.format.extent7 páginas
dc.fuente.origenWOS
dc.identifier.doi10.1016/j.cplett.2011.08.070
dc.identifier.issn0009-2614
dc.identifier.urihttps://doi.org/10.1016/j.cplett.2011.08.070
dc.identifier.urihttps://repositorio.uc.cl/handle/11534/79754
dc.identifier.wosidWOS:000295831700015
dc.information.autorucQuímica;Millan D ;S/I;181462
dc.issue.numero4-6
dc.language.isoen
dc.nota.accesocontenido parcial
dc.pagina.final273
dc.pagina.inicio267
dc.publisherELSEVIER SCIENCE BV
dc.revistaCHEMICAL PHYSICS LETTERS
dc.rightsacceso restringido
dc.subjectPHENOLATE BETAINE DYES
dc.subjectSOLVENT POLARITY
dc.subjectMOLECULES
dc.subjectPROBE
dc.subjectMODEL
dc.subjectVIEW
dc.subject.ods03 Good Health and Well-being
dc.subject.odspa03 Salud y bienestar
dc.titleSolvatochromism and electrophilicity
dc.typeartículo
dc.volumen514
sipa.codpersvinculados181462
sipa.indexWOS
sipa.indexScopus
sipa.trazabilidadCarga SIPA;09-01-2024
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