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