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Int. J. Mol. Sci. 2008, 9(10), 1908-1914; doi:10.3390/ijms9101908

A DFT Study on Deactivation of Triplet Excited State Riboflavin by Polyphenols

Shandong Provincial Research Center for Bioinformatic Engineering and Technique, Center for Advanced Study, Shandong University of Technology, Zibo 255049, P.R. China
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Received: 30 July 2008 / Revised: 7 September 2008 / Accepted: 27 September 2008 / Published: 8 October 2008
(This article belongs to the Section Physical Chemistry, Theoretical and Computational Chemistry)
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Abstract

The deactivation of triplet excited state riboflavin by polyphenols, e.g. rutin and catechin, was studied on the basis of density functional theory calculations. The results show that the H-atom transfer pathway is more feasible on thermodynamic grounds in comparison with the direct energy transfer or direct electron transfer pathways involved in the triplet excited state riboflavin deactivation by rutin/catechin. The findings are helpful to understand the protective effect of polyphenols against the riboflavin induced photosensitizing damage. View Full-Text
Keywords: Riboflavin; polyphenols; triplet excited state; deactivation; density functional theory Riboflavin; polyphenols; triplet excited state; deactivation; density functional theory
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MDPI and ACS Style

Ji, H.-F.; Shen, L. A DFT Study on Deactivation of Triplet Excited State Riboflavin by Polyphenols. Int. J. Mol. Sci. 2008, 9, 1908-1914.

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