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DFT study on tautomerism of gaseous cytosine
Sun, JL; Yang, GH; He, GZ; Han, KL
关键词Density Functional Theory Cytosine Tautomerism
刊名CHINESE JOURNAL OF CHEMICAL PHYSICS
2005-06-01
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
关键词[WOS]NUCLEIC-ACID CONSTITUENTS ; MATRIX-ISOLATION ; INFRARED-SPECTRA ; AB-INITIO ; MONOMERS
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.
语种英语
WOS记录号WOS:000230330400008
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/139741
专题中国科学院大连化学物理研究所
作者单位Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
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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.
APA Sun, JL,Yang, GH,He, GZ,&Han, KL.(2005).DFT study on tautomerism of gaseous cytosine.CHINESE JOURNAL OF CHEMICAL PHYSICS,18(3),325-330.
MLA Sun, JL,et al."DFT study on tautomerism of gaseous cytosine".CHINESE JOURNAL OF CHEMICAL PHYSICS 18.3(2005):325-330.
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