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- W2000219635 abstract "The structures, energies, and electron affinities of the tautomers of dehydrogenated thymine radicals (T-H) have been studied theoretically. Geometry optimizations were carried out utilizing the density functional theory (DFT) methods with double-ζ quality basis sets plus polarization and diffuse functions (DZP++). These methods have been carefully calibrated for the prediction of electron affinities. Significant structural differences were found among thymine 24 dehydrogenated radicals and their corresponding anions from thymine tautomers. The electron affinities for these radicals are in the range of 0.96 and 3.88 eV, contrasting with the much smaller electron affinities associated with the closed-shell thymine tautomers. Among these investigated radicals those with removal of a hydrogen atom from the nitrogen atoms present the larger electron affinities (EAs)." @default.
- W2000219635 created "2016-06-24" @default.
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- W2000219635 date "2008-12-20" @default.
- W2000219635 modified "2023-09-25" @default.
- W2000219635 title "Electron affinities of the radicals derived from thymine tautomers" @default.
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- W2000219635 doi "https://doi.org/10.1080/00268970802592387" @default.
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