Sunghwan Kim - Electron affinities of the radicals derived from cytosine

Document created by Sunghwan Kim on Jul 8, 2015Last modified by Sunghwan Kim on Jul 10, 2015
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  Publication Details (including relevant citation   information):

  Q. Luo, J. Li, Q.S. Li, S. Kim, S.E. Wheeler, Y.   Xie, H.F. Schaefer;

  Physical Chemistry Chemical Physics,   20057, 861.



  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 five radicals and the five   corresponding anions. The largest bond distance differences   between the radical and its analogous anion are 0.05 Å. The   theoretical EAs (predicted using carefully calibrated methods)   for the five cytosine radicals range from 2.22 eV to 3.00 eV.   Among these the N-centred radical 2 has the largest adiabatic   electron affinity (EAad = 3.00 eV), and the carbon-centred   radical 8 has the smallest (2.22 eV). These values are much   larger than EAad for the neutral closed-shell cytosine molecule.   The largest EAad value predicted for the cytosine radical isomers   (C_H*) is comparable to those for radicals related to other   nucleoside bases. The ordering for the four DNA bases is EA(T   _H*) = 3.46 > EA(A_H*) = 3.26 > EA(C-H*) = 3.00 >   EA(G_H*) = 2.99 eV.


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