Journal of the American Chemical Society, Vol.127, No.3, 920-925, 2005
Pseudo-para-dinitro[2.2]paracyclophane radical anion, a mixed-valence system poised on the class II/class III borderline
Analysis of optical spectra of a pseudo-para-dinitro[2.2]paracyclophane radical anion using Marcus-Hush theory reveals that its off diagonal coupling element, H-ab, is large enough, relative to its reorganization energy, to change it from a localized class II compound to a delocalized class III compound by changing solvents. The optical spectra, along with frontier orbital analysis, show that the assumption that E-op = 2H(ab) for class III compounds is not true in this case.