Journal
CHEMICAL PHYSICS LETTERS
Volume 715, Issue -, Pages 51-55Publisher
ELSEVIER
DOI: 10.1016/j.cplett.2018.11.016
Keywords
TDDFT; Singlet oxigen; Anthocyanin; Syzygium cumin
Funding
- Departamento del Atlantico (Sistema General de Regalias - Fondo de Ciencia, Tecnologia e Innovacion) [2013-DI0024]
- FONDECYT [1161416, 1180565]
- Fondap/serc chile [15110019]
- Universidad del Norte [2013-DI0024]
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The ethanolic extract of Syzygium cumini fruits was characterized and evaluated in the photogeneration of singlet oxygen (O-1(2)) 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 T-1(pi(H-1) -> pi(L)*) state was 1.55 eV and that the overall energy transfer releases similar to 0.58 eV in an exothermic process. Therefore, this state is the responsible of promoting electron transfer reactions and subsequent formation of O-1(2) through illumination.
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