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

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 et al., [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.