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http://hdl.handle.net/10662/19494
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DC Field | Value | Language |
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dc.contributor.author | Frutos Puerto, Samuel | - |
dc.contributor.author | Colín Matamoros, María Jesus | - |
dc.contributor.author | Corchado Martín-Romo, Jose Carlos | - |
dc.contributor.author | Sánchez Mendoza, María Luz | - |
dc.contributor.author | Martín Navarro, María Elena | - |
dc.contributor.author | Aguilar Espinosa, Manuel Ángel | - |
dc.date.accessioned | 2024-01-30T13:08:08Z | - |
dc.date.available | 2024-01-30T13:08:08Z | - |
dc.date.issued | 2023 | - |
dc.identifier.issn | 0167-7322 | - |
dc.identifier.uri | http://hdl.handle.net/10662/19494 | - |
dc.description.abstract | Photophysical and photochemical properties of 3-hydroxyflavone in gas-phase and solution were studied using implicit (Polarizable Continuum Model, PCM) and explicit solvent (Averaged Solvent Electrostatic Potential from Molecular Dynamics calculations, ASEP/MD) models. The conformational equilibrium in the excited state between the normal (N*) and tautomeric (T*) forms and their absorption and fluorescence spectra was studied with Time-Dependent Density Functional Theory (TD-DFT) and three different functionals. The calculated transitions are in good agreement with the spectroscopic data. It was found that solvent effects on the absorption and fluorescence spectral bands are negligible. Still, they can modify appreciably the relative stability of the N* minimum with respect to the Franck-Condon position, which affects the kinetics of the reaction. This fact, together with the increase in the barrier height in protic solvents, permits us to explain the reduction of the emission signal from T* and the increase of the N* signal in ethanol solution. | es_ES |
dc.description.sponsorship | This work is partially supported by Junta de Extremadura and European Regional Development Fund, Spain (Projects GR21032, GR21036 and IB18022). S.F.P. and M.J.C. thank Junta de Extremadura for their research contracts associated with the IB18022 grant. | - |
dc.format.extent | 10 p. | es_ES |
dc.format.mimetype | application/pdf | en_US |
dc.language.iso | eng | es_ES |
dc.publisher | Elsevier | - |
dc.rights | Attribution 4.0 International | * |
dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | * |
dc.subject | 3-hydroxyflavone | - |
dc.subject | 3-hidroxiflavona | - |
dc.subject | Ethanol solution | - |
dc.subject | Solución de etanol | - |
dc.subject | Photophysica | - |
dc.subject | Fotofísica | - |
dc.subject | Photochemica | - |
dc.subject | Fotoquímica | - |
dc.title | Photophysical and photochemical properties of 3-hydroxyflavone in ethanol solution: Implicit vs explicit solvent models | es_ES |
dc.type | article | es_ES |
dc.description.version | peerReviewed | es_ES |
europeana.type | TEXT | en_US |
dc.rights.accessRights | openAccess | es_ES |
dc.subject.unesco | 23 Química | es_ES |
europeana.dataProvider | Universidad de Extremadura. España | es_ES |
dc.identifier.bibliographicCitation | Samuel Frutos-Puerto, M. Jesús Colín, Jose C. Corchado, M. Luz Sánchez, M. Elena Martín, Manuel A. Aguilar, Photophysical and photochemical properties of 3-hydroxyflavone in ethanol solution: Implicit vs explicit solvent models, Journal of Molecular Liquids, Volume 381, 2023, 121783. https://doi.org/10.1016/j.molliq.2023.121783 | es_ES |
dc.type.version | publishedVersion | es_ES |
dc.contributor.affiliation | Universidad de Extremadura. Departamento de Ingeniería Química y Química Física | es_ES |
dc.contributor.affiliation | Universidad de Extremadura. Instituto de Computación Científica Avanzada (ICCAEx) | - |
dc.relation.publisherversion | https://www.sciencedirect.com/science/article/pii/S016773222300586X?via%3Dihub | es_ES |
dc.identifier.doi | 10.1016/j.molliq.2023.121783 | - |
dc.identifier.publicationtitle | Journal of Molecular Liquids | es_ES |
dc.identifier.publicationfirstpage | 121783-1 | es_ES |
dc.identifier.publicationlastpage | 121783-10 | - |
dc.identifier.publicationvolume | 381 | es_ES |
dc.identifier.orcid | 0000-0002-8463-3168 | es_ES |
dc.identifier.orcid | 0000-0001-9809-1729 | - |
dc.identifier.orcid | 0000-0002-5252-2893 | - |
dc.identifier.orcid | 0000-0002-2586-859X | - |
Appears in Collections: | DIQQF - Artículos |
Files in This Item:
File | Description | Size | Format | |
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j_molliq_2023_121783.pdf | 1,16 MB | Adobe PDF | View/Open |
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