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题名: Structures, Stabilities and Physicochemical Properties of Nucleobase Tautomers
作者: Cao Guo-Jin1, 2;  Zheng Wei-Jun3
关键词: Nucleobase ;  Tautomer ;  Density functional calculation ;  Electron affinity ;  Ionization potential ;  Proton affinity
刊名: ACTA PHYSICO-CHIMICA SINICA
发表日期: 2013-10-01
DOI: 10.3866/PKU.WHXB201308011
卷: 29, 期:10, 页:2135-2147
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: Nucleobases in DNA and RNA are important building blocks of the genetic codes and are critical in transferring genetic information. In general, nucleobases have many tautomers; but in DNA and RNA molecules they are mainly presented in the most stable forms. Uncommon tautomers can cause mispairing of base pairs to form irregular structures of DNA and RNA that lead to spontaneous mutations during replication. Thus, systematic studies of nucleobase tautomers are very important in understanding the structures and the characteristics of DNA and RNA. This review summarizes the experimental and theoretical studies in the literature and our density functional calculations on all the nucleobase tautomers. The relative energies of nucleobase tautomers and the structures of their lowest-energy tautomers from our calculations are in good agreement with the experimental values in the literature. In addition, we also summarize the information of electron affinities, ionization potentials, and proton affinities of nucleobases reported in the literature.
关键词[WOS]: NUCLEIC-ACID BASES ;  DENSITY-FUNCTIONAL THEORY ;  EXPERIMENTAL-MATRIX-ISOLATION ;  PROTON-TRANSFER REACTION ;  AB-INITIO CALCULATIONS ;  POST-HARTREE-FOCK ;  GAS-PHASE ;  RELATIVE STABILITIES ;  ELECTRON CORRELATION ;  CYTOSINE TAUTOMERS
语种: 英语
WOS记录号: WOS:000324861700011
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/137973
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.Tsinghua Univ, Dept Chem, Beijing 100084, Peoples R China
2.Tsinghua Univ, Minist Educ, Key Lab Organ Optoelect & Mol Engn, Beijing 100084, Peoples R China
3.Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China

Recommended Citation:
Cao Guo-Jin,Zheng Wei-Jun. Structures, Stabilities and Physicochemical Properties of Nucleobase Tautomers[J]. ACTA PHYSICO-CHIMICA SINICA,2013,29(10):2135-2147.
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