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Singlet oxygen photogeneration by ethanolic extract of Syzygium cumini fruits: Theoretical elucidation through excited states computations
Chemical Physics Letters ( IF 2.8 ) Pub Date : 2018-11-10 , DOI: 10.1016/j.cplett.2018.11.016
Carlos Díaz-Uribe , Angela Rodriguez-Serrano , Maria López , Eduardo Schott , Amner Muñoz , Ximena Zarate

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 T1H-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.



中文翻译:

孜然果实乙醇提取物单重态氧光生:激发态计算的理论解释

Syzygium cumini果实的乙醇提取物进行了表征,并在可见光辐射下单线态氧(1 O 2)的光生过程中对其进行了评估。在提取物中最丰富的花青素(即)的光激发后,通过理论方法对生成的电子激发态进行了研究,从而研究了这一过程。delphinidin-3,5-diglucoside。据determinated,优化T的绝热能量1(π H-1 →π大号*)状态为1.55电子伏特,并使整体的能量转移释放~0.58 eV的在放热过程。因此,这种状态负责促进电子转移反应并随后形成1 O 2通过照明。

更新日期:2018-11-10
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