Sunghwan Kim - Microsolvation effects on the electron capturing ability of thymine: Thymine-water clusters

Version 3

      Publication Details (including relevant citation   information):

      S. Kim, S.E.   Wheeler, and H.F. Schaefer;

      Journal of Chemical Physics, 2006, 124,   204310.

       

      Abstract:

      The effects of solvation on the stability of thymine and its   negative ion have been investigated by explicitly considering the   structures of complexes of thymine with up to five water   molecules and the respective anions at the B3LYP/DZP++ level of   theory. The vertical detachment energy of thymine was predicted   to increase gradually with the hydration number, consistent with   experimental observations from a photodetachment-photoelectron   spectroscopy study J. Schiedt, [Chem. Phys. 239, 511 (1998)]. The   adiabatic electron affinity of thymine was also found to increase   with the hydration number, which implies that while the   conventional valence anion of thymine is only marginally bound in   the gas phase, it may form a stable anion in aqueous solution.

       

      Address (URL): http://dx.doi.org/10.1063/1.2197828