Theoretical study of the · H reaction with cytosine |
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| Authors: | Hongyu Zhang Qimin Liang Yueyuan Xia Mingwen Zhao Yanju Ji Chen Song Xiangdong Liu Bingyun Zhang |
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| Affiliation: | 1. School of Physics and Microelectronics, Shandong University, Jinan Shandong 250100, ChinaSchool of Physics and Microelectronics, Shandong University, Jinan Shandong 250100, China;2. Department of Mathematical and Physical Science, Shandong Institute of Light Industry, Jinan Shandong 250100, China;3. School of Physics and Microelectronics, Shandong University, Jinan Shandong 250100, China;4. Department of Mathematics and Physics, Shandong Institute of Architecture and Engineering, Jinan Shandong 250101, China |
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| Abstract: | 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 N3 site of cytosine is energetically more favorable than to the C5 or C6 site. The reaction of addition to the C6 site has an energy barrier of ～2.77 kcal/mol, which is ～2 kcal/mol higher than addition to C5. The energy of C5 H‐adduct radical is also lower than that of C6 H‐adduct radical. From the point of view of both energetics and reaction kinetics, the addition of the H atom to the C5 site is preferred to the addition to the C6 site. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007 |
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| Keywords: | DFT calculation · H addition reaction cytosine DNA damage |
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