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- W2158094947 abstract "Abstract We studied three possible reactions of a free ·OH radical with thymine by using density functional theory calculations. The results indicate that there is no energy barrier in the reactions of a free ·OH radical adding to the C 6 position of thymine, while the reactions of a free ·OH radical adding to the C 5 position of thymine and the reaction of an ·OH abstracting a hydrogen from the C 5 methyl group should overcome the energy barriers of ∼0.70 kcal/mol and ∼1.88 kcal/mol, respectively. The C 6 ‐hydroxylated radical formed is energetically more favorable than the C 5 ‐hydroxylated radical. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005" @default.
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- W2158094947 date "2004-09-21" @default.
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- W2158094947 title "Reactions of ·OH with thymine studied using density functional theory" @default.
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- W2158094947 doi "https://doi.org/10.1002/qua.20293" @default.
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