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Theoretical study of the · H reaction with cytosine
Author(s) -
Zhang Hongyu,
Liang Qimin,
Xia Yueyuan,
Zhao Mingwen,
Ji Yanju,
Song Chen,
Liu Xiangdong,
Zhang Bingyun
Publication year - 2006
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.21023
Subject(s) - chemistry , adduct , cytosine , density functional theory , atom (system on chip) , energetics , kinetics , computational chemistry , transition state , activation energy , dna , catalysis , thermodynamics , organic chemistry , physics , biochemistry , quantum mechanics , computer science , embedded system
We studied three possible reactions of H atom attacking the cytosine, using density functional theory (DFT) calculations. The results indicate that the H atom addition to the N 3 site of cytosine is energetically more favorable than to the C 5 or C 6 site. The reaction of addition to the C 6 site has an energy barrier of ∼2.77 kcal/mol, which is ∼2 kcal/mol higher than addition to C 5 . The energy of C 5 H‐adduct radical is also lower than that of C 6 H‐adduct radical. From the point of view of both energetics and reaction kinetics, the addition of the H atom to the C 5 site is preferred to the addition to the C 6 site. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007