title: Pseudo-para-dinitro[2.2]paracyclophane radical anion, a mixed-valence system poised on the Class II/Class III borderline.
abstract: 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.
authors.affiliation: Department of Chemistry, University of Wisconsin, 1101 University Avenue, Madison, Wisconsin 53706-1396, USA. nelsen@chem.wisc.edu
authors.forename: Stephen F
authors.initials: SF
authors.lastname: Nelsen
authors.forename: Asgeir E
authors.initials: AE
authors.lastname: Konradsson
authors.forename: João P
authors.initials: JP
authors.lastname: Telo