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题名: Consecutive Reaction Mechanism for the Formation of Spore Photoproduct in DNA Photolesion
作者: Du, Qian1;  Zhao, Hongmei1;  Song, Di1;  Liu, Kunhui1;  Su, Hongmei1
刊名: JOURNAL OF PHYSICAL CHEMISTRY B
发表日期: 2012-09-13
DOI: 10.1021/jp305915e
卷: 116, 期:36, 页:11117-11123
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
研究领域[WOS]: Chemistry
英文摘要: We have explored the potential energy profiles of TpT dinucleotides toward formation of a DNA photolesion product, spore photoproduct (SP), along the S-0, S-1, and T-1 states, by means of density functional theory and time-dependent density functional theory. Together with the spin density analysis, the consecutive mechanism for the SP formation can be established. The detailed reaction pathways have been revealed. All the adiabatic reaction pathways proceeding though S-1, T-1, or S-0 alone are shown to be energetically infeasible, while the nonadiabatic pathway involving both the T-1 and S-0 states corresponds to the lowest-energy path and is the most favorable in energy. The nonadiabatic pathway is rate-limited by the step of the hydrogen atom transfer proceeding in the T-1 state with a barrier of 14.2 kcal mol(-1) (11.9 kcal mol(-1) in bulk solution), whereas the subsequent C5-CH2 bond formation toward the final SP formation occurs readily in S-0 after intersystem crossing from T-1 to S-0 via the singlet-triplet interaction. The results provide a rationale for the experimentally observed kinetic isotope effect after deuterium substitution at the 3'-T methyl group of TpT.
关键词[WOS]: CYCLOBUTANE PYRIMIDINE DIMERS ;  DENSITY-FUNCTIONAL THEORY ;  UV-IRRADIATED DNA ;  LYASE ;  REPAIR ;  5-THYMINYL-5,6-DIHYDROTHYMINE ;  ELUCIDATION ;  LESION ;  LIGHT
语种: 英语
WOS记录号: WOS:000308631200018
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/142954
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, BNLMS, State Key Lab Mol React Dynam, Inst Chem, Beijing 100190, Peoples R China

Recommended Citation:
Du, Qian,Zhao, Hongmei,Song, Di,et al. Consecutive Reaction Mechanism for the Formation of Spore Photoproduct in DNA Photolesion[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2012,116(36):11117-11123.
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