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Título
Atropisomerism of diflunisal unveiled by rotational spectroscopy and quantum chemical calculations
dc.contributor.authorVerde, Andrés
dc.contributor.authorBlanco Rodríguez, Susana 
dc.contributor.authorLópez Alonso, Juan Carlos 
dc.contributor.authorGámez, Francisco
dc.date.accessioned2025-01-29T13:13:05Z
dc.date.available2025-01-29T13:13:05Z
dc.date.issued2025-02-15
dc.identifier.citationSpectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Febrero 2025, vol. 327, 125336, 6 paginases
dc.identifier.issn1386-1425es
dc.identifier.urihttps://uvadoc.uva.es/handle/10324/74586
dc.descriptionProducción Científicaes
dc.description.abstractThe most stable conformer of laser-ablated diflunisal has been isolated in a supersonic expansion and experimentally detected through high-resolution chirped-pulse rotational spectroscopy. State-of-the-art chemical calculations allowed to understand the nature of the strong stabilization of the detected conformer and its atropisomer among a total of sixteen theoretically predicted conformers and confirmed the presence of a resonance assisted hydrogen bond (RAHB) between the hydroxyl hydrogen atom and the carbonyl oxygen atom of the carboxylic acid group. The comparison of the experimental data from this work and the information found in the literature about the molecule in condensed phases corroborates the existence of these two atropisomers and is contextualized within the complexation arrangement of diflunisal with relevant proteins.es
dc.format.mimetypeapplication/pdfes
dc.language.isoenges
dc.publisherPERGAMON-ELSEVIER SCIENCE LTDTHE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLANDes
dc.rights.accessRightsinfo:eu-repo/semantics/openAccesses
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/*
dc.subjectQuímica Físicaes
dc.subjectEspectroscopía de Rotaciónes
dc.subjectEspectroscopía Moleculares
dc.subjectAblación Láseres
dc.subjectChorros Supersónicoses
dc.subjectAntiinflamatorios no Esteroideoses
dc.subject.classificationRotational spectroscopyes
dc.subject.classificationMolecular structurees
dc.subject.classificationAtropisomerses
dc.subject.classificationNon-steroideal anti-inflammatory drugses
dc.titleAtropisomerism of diflunisal unveiled by rotational spectroscopy and quantum chemical calculationses
dc.typeinfo:eu-repo/semantics/articlees
dc.rights.holder© Autoreses
dc.identifier.doi10.1016/j.saa.2024.125336es
dc.relation.publisherversionhttps://www.sciencedirect.com/science/article/pii/S1386142524015026?via%3Dihubes
dc.identifier.publicationfirstpage125336es
dc.identifier.publicationtitleSpectrochimica Acta Part A: Molecular and Biomolecular Spectroscopyes
dc.identifier.publicationvolume327es
dc.peerreviewedSIes
dc.description.projectThis project has been funded by grants PID2022-136919NA-C33 of the Ministry of Science, Innovation and Universities MCIN/AEI/10.13039/501100011033. The authors also acknowledge the Ministerio de Ciencia e Innovación (PID2021-125207NB-C33) and the Junta de Castilla y León (Grant INFRARED-FEDER IR2020-1-UVa02). A.V. would like to thank the University of Valladolid and Banco Santander for his Ph.D. grant.es
dc.rightsAttribution-NonCommercial-NoDerivatives 4.0 Internacional*
dc.type.hasVersioninfo:eu-repo/semantics/publishedVersiones
dc.subject.unesco2202.07 Interacción de Ondas Electromagnéticas Con la Materiaes
dc.subject.unesco2210.20 Espectroscopia Moleculares


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