A DFT study of thymine and its tautomers

作者：Jiao Dongsheng; Wang Hongyan^*; Zhang Yanlan; Tang Yu

来源：Canadian Journal of Chemistry, 2009, 87(2): 406-415.

DOI：10.1139/V08-168

• thymine
• DFT
• tautomer
• IP
• EA
• PA

The structures and the relative energies of six possible tautomers of the thymine base have been studied by density functional theory (DFT) using the B3LYP and BP86 functionals. The keto-thymine (T1) is predicted to be the most stable thymine tautomer, which is consistent with the other theoretical results and experimental data. The corresponding thymine cations and anions are studied using the same level of theory with double-zeta plus polarization and diffuse functions (DZP ) basis sets. The ionization potentials (IPs), the electron affinities (EAs), and proton affinities (PAs) for different protonation sites in thymine base are obtained. T1 has the largest ionization potential and the lowest proton affinity among all the considered thymine tautomers.

• 出版日期2009-2
• 单位西南交通大学