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题名: Mechanism of the Deamination Reaction of Isoguanine: A Theoretical Investigation
作者: Yu, Youqing1;  Liu, Kunhui1;  Zhao, Hongmei1;  Song, Di1
刊名: JOURNAL OF PHYSICAL CHEMISTRY A
发表日期: 2013-07-18
DOI: 10.1021/jp4031738
卷: 117, 期:28, 页:5715-5725
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: Mechanisms of the deamination reactions of isoguanine with H2O, OH-, and OH-/H2O and of protonated isoguanine (isoGH(+)) with H2O have been investigated by theoretical calculations. Eight pathways, paths A-H, have been explored and the thermodynamic properties (Delta E, Delta H, and Delta G), activation energies, enthalpies, and Gibbs energies of activation were calculated for each reaction investigated. Compared with the deamination reaction of isoguanine or protonated isoguanine (isoGH(+)) with water, the deamination reaction of isoguanine with OH- shows a lower Gibbs energy of activation at the rate-determining step, indicating that the deamination reaction of isoguanine is favorably to take place for the deprotonated form isoG(-) with water. With the assistance of an extra water, the reaction of isoguanine with OH-/H2O, pathways F and H, are found to be the most feasible pathways in aqueous solution due to their lowest Gibbs energy of activation of 174.7 and 172.6 kJ mol(-1), respectively, at the B3LYP/6-311++G(d,p) level of theory.
关键词[WOS]: MOLECULAR-DYNAMICS ;  DNA ;  CYTOSINE ;  2-HYDROXYADENINE ;  NUCLEOTIDES ;  PRODUCTS ;  ONIOM ;  RNA
语种: 英语
WOS记录号: WOS:000322149800001
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/137975
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China

Recommended Citation:
Yu, Youqing,Liu, Kunhui,Zhao, Hongmei,et al. Mechanism of the Deamination Reaction of Isoguanine: A Theoretical Investigation[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2013,117(28):5715-5725.
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