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4-hydroxyquinolin-2(1H)-one isolated in cryogenic argon and xenon matrices: tautomers and photochemistry

2024-09Journal article Open access
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dc.contributor.authorSecrieru, Alina
dc.contributor.authorLopes, S.
dc.contributor.authorNikitin, T.
dc.contributor.authorCristiano, Maria de Lurdes
dc.contributor.authorFausto, R.
dc.date.accessioned2024-09-17T08:28:10Z
dc.date.available2024-09-17T08:28:10Z
dc.date.issued2024-09
dc.description.abstract4-Hydroxyquinolin-2(1H)-one (4HQ2O) was synthesized, isolated in cryogenic matrices (argon and xenon), and studied by infrared spectroscopy. Quantum chemical calculations carried out at the DFT(B3LYP)/6-311++G (3df,3pd) level of theory were used to determine the conformational and tautomeric properties of the molecule. Two tautomeric forms were identified in the as-deposited matrices with the help of the theoretical data. To investigate the photochemistry of the compound, in situ broadband ultraviolet (lambda > 283 nm) irradiation of the asdeposited argon matrix was performed. This irradiation led to the generation of an additional tautomer, together with the products of fragmentation of the heterocyclic ring of the molecule, specifically isocyanic acid and carbon monoxide. Photoproducts such as 1,3-dihydro-2H-indol-2-one and cyclohepta-1,2,4,6-tetraene were also observed in the photolyzed argon matrix. A comprehensive assignment of the infrared spectra of all the species observed experimentally is presented.eng
dc.identifier.doi10.1016/j.molstruc.2024.138412
dc.identifier.issn0022-2860
dc.identifier.urihttp://hdl.handle.net/10400.1/25893
dc.language.isoeng
dc.peerreviewedyes
dc.publisherElsevier
dc.relationCoimbra Chemistry Center
dc.relationCoimbra Chemistry Center
dc.relationAlgarve Centre for Marine Sciences
dc.relationAlgarve Centre for Marine Sciences
dc.relationCentre for Marine and Environmental Research
dc.relationDevelopment of pyrazolopyrimidines as anti-tuberculosis agents – hit-to-lead optimization and chemical proteomic target identification.
dc.relation.ispartofJournal of Molecular Structure
dc.rights.urihttp://creativecommons.org/licenses/by-nc/4.0/
dc.subject4-hydroxyquinolin-2(1H)-one
dc.subjectTautomers
dc.subjectMatrix isolation
dc.subjectIR spectra
dc.subjectPhotochemistry
dc.title4-hydroxyquinolin-2(1H)-one isolated in cryogenic argon and xenon matrices: tautomers and photochemistryeng
dc.typejournal article
dspace.entity.typePublication
oaire.awardTitleCoimbra Chemistry Center
oaire.awardTitleCoimbra Chemistry Center
oaire.awardTitleAlgarve Centre for Marine Sciences
oaire.awardTitleAlgarve Centre for Marine Sciences
oaire.awardTitleCentre for Marine and Environmental Research
oaire.awardTitleDevelopment of pyrazolopyrimidines as anti-tuberculosis agents – hit-to-lead optimization and chemical proteomic target identification.
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/UIDB%2F00313%2F2020/PT
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/UIDP%2F00313%2F2020/PT
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/UIDB%2F04326%2F2020/PT
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/UIDP%2F04326%2F2020/PT
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/LA%2FP%2F0101%2F2020/PT
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/OE/SFRH%2FBD%2F140249%2F2018/PT
oaire.citation.startPage138412
oaire.citation.titleJournal of Molecular Structure
oaire.citation.volume1312
oaire.fundingStream6817 - DCRRNI ID
oaire.fundingStream6817 - DCRRNI ID
oaire.fundingStream6817 - DCRRNI ID
oaire.fundingStream6817 - DCRRNI ID
oaire.fundingStream6817 - DCRRNI ID
oaire.fundingStreamOE
oaire.versionhttp://purl.org/coar/version/c_970fb48d4fbd8a85
person.familyNameSecrieru
person.familyNameCristiano
person.givenNameAlina
person.givenNameMaria de Lurdes
person.identifier.ciencia-id0014-D52F-FF47
person.identifier.ciencia-idE411-6006-5A01
person.identifier.orcid0000-0002-9447-2855
person.identifier.ridG-2345-2012
person.identifier.scopus-author-id9238724800
project.funder.identifierhttp://doi.org/10.13039/501100001871
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project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.nameFundação para a Ciência e a Tecnologia
project.funder.nameFundação para a Ciência e a Tecnologia
project.funder.nameFundação para a Ciência e a Tecnologia
project.funder.nameFundação para a Ciência e a Tecnologia
project.funder.nameFundação para a Ciência e a Tecnologia
project.funder.nameFundação para a Ciência e a Tecnologia
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