Applicability of the additivity relationship to ESR coupling constants

Abstract

The application of the additivity relationship to a number of radical anions is reported. The coupling constants calculated from the additivity relationship for deuterobenzene anions agree well with the observed coupling constants. The poor agreement for methyl- and cyanobenzene anion radicals is ascribed to changes in the HOMO. New assignments of coupling constants in some t-butylacenaphthene and methylbiphenyl anion radicals are suggested. Coupling constants for the asymmetric dimethylnaphthalenes, 1,3,5,7-tetra-, 1,2,3,4,5,8-hexa-, and 1,2,3,4,5,6,7,8-octamethylnaphthalene are reported. The additivity relationships for both proton and methyl group coupling constants for methyl-substituted naphthalenes were determined. Changes in the assignment of coupling constants in 2,3-, 2,7-, and 1,8-dimethylnaphthalene anion radicals are proposed.