PPP-MO CALCULATIONS PREDICT SPECTRA OF QUINONE AND IMIDE ANION RADICALS

PPP-MO calculations were used to calculate the electronic structure of quinone and imide anion radicals, including diquinones, diimides, and N-cyanoimine derivatives of quinones. The results were used to correlate electronic excitation spectra which extend from 400 to 1600 nm, ESR spectra, and electrochemical reduction potentials. Comparison with ab initio calculations is made.