Evaluation of electron affinities of quinone derivatives by density functional theory

A series of quinone derivatives with experimentally determined energies of vertical electron capture (Eva) and (or) adiabatic electron affinities (Ea) are studied by density functional theory on the DFT/B3LYP/6-31G(d) level. The calculated π*-MO energies are linearly correlated with the Eva values measured by electron transmission spectroscopy and the Ea values known from the electron transfer experiment with a correlation coefficient of 0.997. The adiabatic affinities Ea of quinone derivatives can be evaluated with acceptable accuracy by the B3LYP/6-31G(d) method using a scaling procedure with the shift.