Journal
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Volume 93, Issue -, Pages 235-239Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.saa.2012.03.008
Keywords
Flavonoids; Antioxidant; Free radicals; Density functional; Bond dissociation enthalpy
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Funding
- National Natural Science Foundation of China [31171642, 31000814]
- Shanghai Committee of Science and Technology, China [1052nm06700]
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The antioxidant capacities of the selected flavonoids quercetin, luteolin and taxifolin have been investigated at density functional level of theory with the aim of verifying the cellular antioxidant activity (CAA) values representative of experimental findings. The selected flavonoids were believed to act through the H-atom transfer mechanism. Their potentiality of hydrogen abstraction was evaluated by computing the O-H bond dissociation enthalpy (BDE) in gas-phase and in dimethylsulfoxide solution. Results indicate that the order of antioxidant efficacies calculated in this work is in agreement with that reported by experimental results of CAA. Time-dependent density functional theory (TDDFT) calculations were also performed both in gas-phase and in dimethylsulfoxide to reproduce the electronic UV-vis spectra of the selected flavonoids. Crown Copyright (C) 2012 Published by Elsevier B.V. All rights reserved.
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