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题名: DFT study on tautomerism of gaseous cytosine
作者: Sun, JL;  Yang, GH;  He, GZ;  Han, KL
关键词: density functional theory ;  cytosine ;  tautomerism
刊名: CHINESE JOURNAL OF CHEMICAL PHYSICS
发表日期: 2005-06-01
卷: 18, 期:3, 页:325-330
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
英文摘要: By comparing the ready experimental results with the calculated results obtained at 7 basis sets and 3 theoretical levels, respectively, for the Lautomeric form Cyt1 of cytosine, the relatively accurate B3LYP/6-311 + G** theoretical method to study the tautomerism of cytosine was chosen. The ground-state structures of 8 tautomers of cytosine were fully optimized at B3LYP/6-311 + G** level, and the tautomerism of 6 relatively stable tautomers of cytosine was studied. The frequency analysis was performed on all the optimized structures. For the ground-state geometries, all the calculated frequencies are real; for the transition-state geometries, there is only one imaginary frequency for each structure. Detailed Intrinsic Reaction Coordination calculations were carried out to guarantee the optimized transition-state structures being connected to the related tautomers. All the energies given include the zero-point energy corrections. The theoretical results can give a reasonable interpretation for the experimental results.
关键词[WOS]: NUCLEIC-ACID CONSTITUENTS ;  MATRIX-ISOLATION ;  INFRARED-SPECTRA ;  AB-INITIO ;  MONOMERS
语种: 英语
WOS记录号: WOS:000230330400008
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139741
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, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Sun, JL,Yang, GH,He, GZ,et al. DFT study on tautomerism of gaseous cytosine[J]. CHINESE JOURNAL OF CHEMICAL PHYSICS,2005,18(3):325-330.
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