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DFT Study on Tautomerism of Gaseous Cytosine
Sun Julong,Yang Guanghui,He Guozhong,Han Keli*
Author NameAffiliationE-mail
Sun Julong State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023  
Yang Guanghui State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023  
He Guozhong State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023  
Han Keli* State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023 klhan@dicp.ac.cn  
Abstract:
By comparing the ready experimental results with the calculated results obtained at 7 basis sets and 3 theoretical levels, respectively, for the tautomeric 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.
Key words:  Density Functional Theory, Cytosine, Tautomerism
FundProject:
密度泛函方法研究气相胞嘧啶的互变异构化
孙巨龙,杨光辉,何国钟,韩克利*
摘要:
分别采用7种基组、 3种理论方法对胞嘧啶异构体Cyt1的结构进行优化,通过与Cyt1的实验结果进行比较,选取了适合研究胞嘧啶分子的B3LYP/6-311+G**方法.用该方法对胞嘧啶分子的8种异构体构型进行了充分优化,研究了其中能量较低的6种胞嘧啶异构体的互变异构化过程.对于得到的所有优化构型都进行了频率分析.对于基态构型,所有的频率都是正的;对于过渡态构型,只有一个虚频.同时,做了详尽的内禀反应坐标计算,以保证所得到的过渡态连接相应的始末异构体.所有给出的能量都已做了零点能校正.理论研究结果可以对已有的
关键词:  密度泛函理论  胞嘧啶  异构化
DOI:10.1088/1674-0068/18/3/325-330
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