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- W2433103810 abstract "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." @default.
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- W2433103810 date "2005-06-01" @default.
- W2433103810 modified "2023-09-27" @default.
- W2433103810 title "DFT study on tautomerism of gaseous cytosine" @default.
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