Abstract
Ab initio molecular orbital calculations have been performed at the 3-21G and 6-31+G(d)//3-21G levels in order to gain insight into the effects of hydration on electron affinities and ionization potentials of the DNA bases in base pairs. Both AT and GC neutral, anion, and cation radical base pair were hydrated by four waters. Hydrogen bond lengths between the hydration layer and the base pairs varied significantly upon ionization of the systems, hydrogen bond rupture being occasionally observed. Furthermore, calculated hydration energies reveal the strongest solvent/base pair interactions to arise in the anion radicals while the weakest interactions are observed in the cation radicals
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