Theoretical study of radical anions of polychlorodibenzo-p-dioxins

The electronic and energetic properties of radical anions of dibenzo-p-dioxins with different number and positions of chlorine atoms in the molecules are investigated by the AM1 method. The stability of radical anions regarding the elimination of chloride anion is studied. There is no obvious difference in dissociation energies of - and -chlorinated dioxins. Isomeric structure of polychlorinated dibenzo-p-dioxins influences electron affinity, -chlorinated dioxins having higher values.Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 11, pp. 1902–1905, November, 1994.