A unified experimental/theoretical description of the ultrafast photophysics of single and double thionated uracils

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dc.creatorDanielle Cristina Teles Ferreira
dc.creatorMarco Garavelli
dc.creatorIrene Conti
dc.creatorRocio Borrego Varillas
dc.creatorArtur Nenov
dc.creatorIvo H. M. van Stokkum
dc.creatorLucia Ganzer
dc.creatorCristian Manzoni
dc.creatorAna Maria de Paula
dc.creatorGiulio Cerullo
dc.date.accessioned2023-03-02T12:45:07Z
dc.date.accessioned2025-09-09T00:08:08Z
dc.date.available2023-03-02T12:45:07Z
dc.date.issued2019
dc.description.sponsorshipCNPq - Conselho Nacional de Desenvolvimento Científico e Tecnológico
dc.description.sponsorshipFAPEMIG - Fundação de Amparo à Pesquisa do Estado de Minas Gerais
dc.description.sponsorshipCAPES - Coordenação de Aperfeiçoamento de Pessoal de Nível Superior
dc.description.sponsorshipINCT – Instituto nacional de ciência e tecnologia (Antigo Instituto do Milênio)
dc.identifier.doihttps://doi.org/10.1002/chem.201904541
dc.identifier.issn1521-3765
dc.identifier.urihttps://hdl.handle.net/1843/50593
dc.languageeng
dc.publisherUniversidade Federal de Minas Gerais
dc.rightsAcesso Restrito
dc.subjectAnálise espectral
dc.subject.otherUltrafast spectroscopy
dc.subject.otherThiobases
dc.titleA unified experimental/theoretical description of the ultrafast photophysics of single and double thionated uracils
dc.typeArtigo de periódico
local.citation.epage343
local.citation.issue1
local.citation.spage336
local.citation.volume26
local.description.resumoPhotoinduced processes in thiouracil derivatives have lately attracted considerable attention due to their suitability for innovative biological and pharmacological applications. Here, sub-20 fs broadband transient absorption spectroscopy in the near-UV are combined with CASPT2/MM decay path calculations to unravel the excited-state decay channels of water solvated 2-thio and 2,4-dithiouracil. These molecules feature linear absorption spectra with overlapping ππ* bands, leading to parallel decay routes which we systematically track for the first time. The results reveal that different processes lead to the triplet states population, both directly from the ππ* absorbing state and via the intermediate nπ* dark state. Moreover, the 2,4-dithiouracil decay pathways is shown to be strongly correlated either to those of 2- or 4-thiouracil, depending on the sulfur atom on which the electronic transition localizes.
local.identifier.orcidhttps://orcid.org/0000-0001-8001-4709
local.identifier.orcidhttps://orcid.org/0000-0002-0796-289X
local.identifier.orcidhttps://orcid.org/0000-0001-7982-4480
local.identifier.orcidhttps://orcid.org/0000-0002-4499-0558
local.identifier.orcidhttps://orcid.org/0000-0003-3071-5341
local.identifier.orcidhttps://orcid.org/0000-0002-6143-2021
local.identifier.orcidhttps://orcid.org/0000-0002-4169-8869
local.identifier.orcidhttps://orcid.org/0000-0002-8551-5948
local.identifier.orcidhttps://orcid.org/0000-0002-9534-2702
local.publisher.countryBrasil
local.publisher.departmentICX - DEPARTAMENTO DE FÍSICA
local.publisher.initialsUFMG
local.url.externahttps://chemistry-europe.onlinelibrary.wiley.com/doi/epdf/10.1002/chem.201904541

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