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Singlet oxygen photogeneration by ethanolic extract of Syzygium cumini fruits: Theoretical elucidation through excited states computations

dc.contributor.authorDíaz-Uribe C.
dc.contributor.authorRodriguez-Serrano A.
dc.contributor.authorLópez M.
dc.contributor.authorSchott E.
dc.contributor.authorMuñoz A.
dc.contributor.authorZarate X.
dc.date.accessioned2020-09-02T22:16:53Z
dc.date.available2020-09-02T22:16:53Z
dc.date.issued2019
dc.identifier10.1016/j.cplett.2018.11.016
dc.identifier.citation715, , 51-55
dc.identifier.issn00092614
dc.identifier.urihttps://hdl.handle.net/20.500.12728/4365
dc.descriptionThe ethanolic extract of Syzygium cumini fruits was characterized and evaluated in the photogeneration of singlet oxygen (1O2) under visible light radiation. This process was studied from a theoretical approach by the survey of the generated electronic excited states, after photoexcitation of the most abundant anthocyanin of the extract, i.e. delphinidin-3,5-diglucoside. It was determinated that the adiabatic energy of the optimized T1(πH-1 → πL*) state was 1.55 eV and that the overall energy transfer releases ∼0.58 eV in an exothermic process. Therefore, this state is the responsible of promoting electron transfer reactions and subsequent formation of 1O2 through illumination. © 2018 Elsevier B.V.
dc.language.isoen
dc.publisherElsevier B.V.
dc.subjectAnthocyanin
dc.subjectSinglet oxigen
dc.subjectSyzygium cumin
dc.subjectTDDFT
dc.subjectElectric excitation
dc.subjectEnergy transfer
dc.subjectExcited states
dc.subjectFruits
dc.subjectOxygen
dc.subjectAdiabatic energies
dc.subjectElectron-transfer reactions
dc.subjectElectronic excited state
dc.subjectExothermic process
dc.subjectSinglet oxigen
dc.subjectSyzygium cumin
dc.subjectTDDFT
dc.subjectTheoretical approach
dc.subjectAnthocyanins
dc.titleSinglet oxygen photogeneration by ethanolic extract of Syzygium cumini fruits: Theoretical elucidation through excited states computations
dc.typeArticle


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