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Double Hook Perylene Diimide as a New Receptor for PAHs: An Experimental and Theoretical Study

dc.rights.licensehttp://creativecommons.org/licenses/by/4.0 - Atribuciónes_MX
dc.contributor.authorNADIA ALEJANDRA RODRIGUEZ URIBEes_MX
dc.contributor.authorMARIA LUISA GARCIA BETANCOURTes_MX
dc.contributor.authorMARGARITA ISABEL BERNAL URUCHURTUes_MX
dc.contributor.authorCAROLINA GODOY ALCANTARes_MX
dc.coverage.spatialMEX - Méxicoes_MX
dc.date2023
dc.date.accessioned2023-03-30T20:52:22Z
dc.date.available2023-03-30T20:52:22Z
dc.identifier.issn1439-7641
dc.identifier.urihttp://riaa.uaem.mx/handle/20.500.12055/3569
dc.descriptionIn a one-step reaction, we prepared a dibenzylamine perylene diimide derivative (PDI). Its double hook structure allows for self-association with a constant of Kd ~108 M-1 determined by fluorescence. We confirmed its ability to bind PAHs using UV/Vis, fluorescence, and 1H NMR titrations in CHCl3. The complex formation signature in UV/vis is a new band at 567nm. The calculated binding constants (Ka~104 M-1) follow the trend pyrene > perylene > phenanthrene > naphthalene > anthracene. Theoretical modeling of these systems using DFTωB97X-D/6-311G(d,p) proved helpful in rationalizing the complex formation and the observed association trend. The distinctive signal in UV/vis is due to a charge transfer in the complex from orbitals in the guest to the host. SAPT(DFT) confirmed that the driving forces in the complex formation are exchange and dispersion (π−π interactions). Still, the recognition ability depends on the electrostatic component of the interaction, a minoritarian fraction.es_MX
dc.formatpdf - Adobe PDFes_MX
dc.languageeng - Ingléses_MX
dc.publisherChemistry Europees_MX
dc.relation.ispartofChemPhysChemes_MX
dc.relation.urihttps://chemistry-europe.onlinelibrary.wiley.com/doi/epdf/10.1002/cphc.202300071es_MX
dc.rightsopenAccess - Acceso Abiertoes_MX
dc.subject2 - BIOLOGÍA Y QUÍMICAes_MX
dc.subject.other23 - QUÍMICAes_MX
dc.titleDouble Hook Perylene Diimide as a New Receptor for PAHs: An Experimental and Theoretical Studyes_MX
dc.typearticle - Artículoes_MX
uaem.unidadCentro de Investigaciones Químicas (CIQ) - Instituto de Investigación en Ciencias Básicas y Aplicadas (IICBA) - Centro de Investigaciones Químicas (CIQ) - Instituto de Investigación en Ciencias Básicas y Aplicadas (IICBA)es_MX
dc.type.publicationacceptedVersiones_MX
dc.audienceresearchers - Investigadoreses_MX


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