Computational exploration of the photoprotective potential of gadusol

Gadusol shows one of the simplest structures among a series of natural UV-absorbing compounds that have been related to the photoprotective and antioxidant functions in aquatic organisms. CASPT2//CASSCF methodology was used to carry out a theoretical study on this basic structure in order to describ...

Descripción completa

Detalles Bibliográficos
Autores: Losantos, R. [0000-0001-5207-654X], Churio, M.S. [0000-0003-1239-6367], Sampedro, D. [0000-0003-2772-6453]
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2015
País:España
Institución:Universidad de La Rioja (UR)
Repositorio:RIUR. Repositorio Institucional de la Universidad de La Rioja
OAI Identifier:oai:portal.dialnet.es:doc/5bbc69bab750603269e82051
Acceso en línea:https://investigacion.unirioja.es/documentos/5bbc69bab750603269e82051
Access Level:acceso abierto
Palabra clave:ab initio calculations
absorption
conical intersections
energy conversion
photochemistry
id ES_39f87f3d12e8ac6d62c4b24cf2dbf8c4
oai_identifier_str oai:portal.dialnet.es:doc/5bbc69bab750603269e82051
network_acronym_str ES
network_name_str España
repository_id_str
spelling Computational exploration of the photoprotective potential of gadusolLosantos, R. [0000-0001-5207-654X]Churio, M.S. [0000-0003-1239-6367]Sampedro, D. [0000-0003-2772-6453]ab initio calculationsabsorptionconical intersectionsenergy conversionphotochemistryGadusol shows one of the simplest structures among a series of natural UV-absorbing compounds that have been related to the photoprotective and antioxidant functions in aquatic organisms. CASPT2//CASSCF methodology was used to carry out a theoretical study on this basic structure in order to describe the underlying features responsible for the photoprotective capacity of the molecule. The influence of the enol-enolate equilibrium on the photophysical properties was explored. The results confirm that both forms undergo a rapid deactivation, which very efficiently dissipates light energy as heat. This work highlights the potential of molecular-level studies to provide an understanding of natural photoprotective mechanisms and gives support to the future design of structurally related new synthetic sunscreens. © 2015 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA.2015info:eu-repo/semantics/articleSubtype: Articleinfo:eu-repo/semantics/publishedVersionapplication/pdfhttps://investigacion.unirioja.es/documentos/5bbc69bab750603269e82051reponame:RIUR. Repositorio Institucional de la Universidad de La Riojainstname:Universidad de La Rioja (UR)Inglésinfo:eu-repo/semantics/altIdentifier/doi/10.1002/OPEN.201402125info:eu-repo/semantics/altIdentifier/wos/WOS:000353653800011info:eu-repo/semantics/altIdentifier/pissn/2191-1363Computational exploration of the photoprotective potential of gadusol, 2015, vol. 4, núm. 2, pág. 155-160info:eu-repo/semantics/openAccessoai:portal.dialnet.es:doc/5bbc69bab750603269e820512026-06-14T12:47:17Z
dc.title.none.fl_str_mv Computational exploration of the photoprotective potential of gadusol
title Computational exploration of the photoprotective potential of gadusol
spellingShingle Computational exploration of the photoprotective potential of gadusol
Losantos, R. [0000-0001-5207-654X]
ab initio calculations
absorption
conical intersections
energy conversion
photochemistry
title_short Computational exploration of the photoprotective potential of gadusol
title_full Computational exploration of the photoprotective potential of gadusol
title_fullStr Computational exploration of the photoprotective potential of gadusol
title_full_unstemmed Computational exploration of the photoprotective potential of gadusol
title_sort Computational exploration of the photoprotective potential of gadusol
dc.creator.none.fl_str_mv Losantos, R. [0000-0001-5207-654X]
Churio, M.S. [0000-0003-1239-6367]
Sampedro, D. [0000-0003-2772-6453]
author Losantos, R. [0000-0001-5207-654X]
author_facet Losantos, R. [0000-0001-5207-654X]
Churio, M.S. [0000-0003-1239-6367]
Sampedro, D. [0000-0003-2772-6453]
author_role author
author2 Churio, M.S. [0000-0003-1239-6367]
Sampedro, D. [0000-0003-2772-6453]
author2_role author
author
dc.subject.none.fl_str_mv ab initio calculations
absorption
conical intersections
energy conversion
photochemistry
topic ab initio calculations
absorption
conical intersections
energy conversion
photochemistry
description Gadusol shows one of the simplest structures among a series of natural UV-absorbing compounds that have been related to the photoprotective and antioxidant functions in aquatic organisms. CASPT2//CASSCF methodology was used to carry out a theoretical study on this basic structure in order to describe the underlying features responsible for the photoprotective capacity of the molecule. The influence of the enol-enolate equilibrium on the photophysical properties was explored. The results confirm that both forms undergo a rapid deactivation, which very efficiently dissipates light energy as heat. This work highlights the potential of molecular-level studies to provide an understanding of natural photoprotective mechanisms and gives support to the future design of structurally related new synthetic sunscreens. © 2015 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA.
publishDate 2015
dc.date.none.fl_str_mv 2015
dc.type.none.fl_str_mv info:eu-repo/semantics/article
Subtype: Article
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv https://investigacion.unirioja.es/documentos/5bbc69bab750603269e82051
url https://investigacion.unirioja.es/documentos/5bbc69bab750603269e82051
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1002/OPEN.201402125
info:eu-repo/semantics/altIdentifier/wos/WOS:000353653800011
info:eu-repo/semantics/altIdentifier/pissn/2191-1363
Computational exploration of the photoprotective potential of gadusol, 2015, vol. 4, núm. 2, pág. 155-160
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.source.none.fl_str_mv reponame:RIUR. Repositorio Institucional de la Universidad de La Rioja
instname:Universidad de La Rioja (UR)
instname_str Universidad de La Rioja (UR)
reponame_str RIUR. Repositorio Institucional de la Universidad de La Rioja
collection RIUR. Repositorio Institucional de la Universidad de La Rioja
repository.name.fl_str_mv
repository.mail.fl_str_mv
_version_ 1869406204799746048
score 15,300719

Similares en LA Referencia