Reactions of ·OH with thymine studied using density functional theory | Zendy

Ji Yanju | Zendy; Xia Yueyuan | Zendy; Zhao Mingwen | Zendy; Li Feng | Zendy; Huang Boda | Zendy

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Reactions of ·OH with thymine studied using density functional theory

Author(s) -

Ji Yanju,

Xia Yueyuan,

Zhao Mingwen,

Li Feng,

Huang Boda

Publication year - 2004

Publication title -

international journal of quantum chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.484

H-Index - 105

eISSN - 1097-461X

pISSN - 0020-7608

DOI - 10.1002/qua.20293

Subject(s) - thymine , chemistry , density functional theory , computational chemistry , radical , quantum chemical , methyl group , photochemistry , group (periodic table) , molecule , organic chemistry , dna , biochemistry

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

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