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Probing the Reactivity of Hydroxyl Radicals toward Isolated Thymine Using Theoretical Calculations

文献类型：期刊论文

作者Tan, Rongri1,2,3; Wang, Dongqi4; Hu, Lin2; Zhang, Feng-Shou1,3,5
刊名INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
出版日期2014-03-15
卷号114页码:367-374
ISSN号0020-7608
关键词DNA base hydroxylation dehydrogenation solvent effect
DOI10.1002/qua.24567
英文摘要B3LYP and MP2 methods are used to study the hydroxylation and dehydrogenation of thymine at different sites in the presence of hydroxyl radicals (OH). With a 6-311++G(d,p) level of description, the consistent results thermodynamically show that the relative free energy increases in the order of CM5
WOS关键词DENSITY-FUNCTIONAL THEORY ; PARRINELLO MOLECULAR-DYNAMICS ; DNA-BASE DAMAGE ; CENTER-DOT-OH ; H-CENTER-DOT ; AQUEOUS-SOLUTION ; HYDROGEN-ATOMS ; BASIS-SETS ; 1ST STEPS ; RADIATION
资助项目Chinese Academy of Sciences (Frontier of Novelty Program)[Y1515540U1]
WOS研究方向Chemistry ; Mathematics ; Physics
语种英语
出版者WILEY-BLACKWELL
WOS记录号WOS:000330577400001
源URL[http://119.78.100.186/handle/113462/57060]  
专题中国科学院近代物理研究所
通讯作者Tan, Rongri
作者单位1.Beijing Normal Univ, Key Lab Beam Technol & Mat Modificat, Coll Nucl Sci & Technol, Minist Educ, Beijing 100875, Peoples R China
2.Guizhou Univ, Guizhou Key Lab Photoelect & Applicat, Coll Sci, Guiyang 550025, Peoples R China
3.Beijing Radiat Ctr, Beijing 100875, Peoples R China
4.Chinese Acad Sci, Inst High Energy Phys, Beijing 100049, Peoples R China
5.Ctr Theoret Nucl Phys, Natl Lab Heavy Ion Accelerator Lanzhou, Lanzhou 730000, Peoples R China
推荐引用方式
GB/T 7714		 Tan, Rongri,Wang, Dongqi,Hu, Lin,et al. Probing the Reactivity of Hydroxyl Radicals toward Isolated Thymine Using Theoretical Calculations[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,2014,114:367-374.
APA Tan, Rongri,Wang, Dongqi,Hu, Lin,&Zhang, Feng-Shou.(2014).Probing the Reactivity of Hydroxyl Radicals toward Isolated Thymine Using Theoretical Calculations.INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,114,367-374.
MLA Tan, Rongri,et al."Probing the Reactivity of Hydroxyl Radicals toward Isolated Thymine Using Theoretical Calculations".INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 114(2014):367-374.

入库方式： OAI收割

来源：近代物理研究所

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