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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