Electron affinities of the radicals derived from cytosine
作者： Qiong Luo , Ji Li , Qian Shu Li , Sunghwan Kim , Steven E Wheeler
DOI: 10.1039/B415653F
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摘要: Theoretical studies have been carried out to investigate the electron affinities (EAs) of five radicals derived from cytosine by removing a hydrogen atom (C−H*), using carefully calibrated computational methods. Significant structural differences are predicted between cytosine, its and corresponding anions. The largest bond distance radical analogous anion 0.05 A. theoretical EAs (predicted methods) for range 2.22 eV 3.00 eV. Among these N-centred 2 has adiabatic affinity (EAad = eV), carbon-centred 8 smallest (2.22 eV). These values much larger than EAad neutral closed-shell molecule. value isomers (C−H*) is comparable those related other nucleoside bases. ordering four DNA bases EA(T−H*) = 3.46 > EA(A−H*) = 3.26 EA(C−H*) = EA(G−H*) = 2.99
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