Estimation of the electron affinities of nucleobases using thermochemical data and structural considerations

The gas phase vertical electron affinities (EAv) of the nucleobases are calculated using the enthalpy of formation of the neutral species and the corresponding radical anions. The contribution of resonance energies and tautomeric forms is taken into account. The methodology yields EAv values consistent with those obtained from recent density functional theories and experimental data. The validity of the procedure to other types of organic compounds is indicated. © 2002 Elsevier Science B.V. All rights reserved.