DFT Study of Water-Assisted Intramolecular Proton Transfer in the Tautomers of Thymine Radical Cation
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DOI: 10.5012/BKCS.2006.27.7.1009
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摘要: Density functional theory calculations are applied to investigate the intramolecular proton transfer in tautomers of thymine radical cation and its hydrated complexes with one water molecule. The optimized structures energies for 6 transition states calculated at B3LYP/6-311++G(d,p) level. It is predicted that order relative stability keto enol same neutral tautomers, though more stabilized respect di-keto form than state. A new channel from >C5-CH 3 found open have lowest energy barrier other processes cation. roles hydration also investigated thymine-water 1 : complex ions. presence significantly lowers transfer, which clearly shows assisting role even
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