Inside Cover, Volume 114, Issue 6 | Zendy

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Inside Cover, Volume 114, Issue 6

Publication year - 2014

Publication title -

international journal of quantum chemistry

Language(s) - English

Resource type - Reports

SCImago Journal Rank - 0.484

H-Index - 105

eISSN - 1097-461X

pISSN - 0020-7608

DOI - 10.1002/qua.24615

Subject(s) - cover (algebra) , thymine , dehydrogenation , radical , hydroxylation , chemistry , product (mathematics) , population , volume (thermodynamics) , physics , mathematics , thermodynamics , organic chemistry , engineering , geometry , demography , catalysis , sociology , mechanical engineering , dna , biochemistry , enzyme

B3LYP and MP2 methods are used to study the hydroxylation and dehydrogenation of thymine at different sites in the presence of hydroxyl radicals (·OH). The MP2 method captures a feature in the reaction of thymine with hydroxyl radicals that the B3LYP method misses. A transition state exists in the hydroxylation of thymine at its C6 site, according to the MP2 calculations by Rongri Tan, Dongqi Wang, Lin Hu, and Feng‐Shou Zhang on page 367 . This is consistent with the experimental observation that there is a larger population for the C5‐hydroxylated product than for the C6‐hydroxylated product.

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