INDO Calculation of Spin Densities in Radical Cations of a Series of Substituted Nitro- and m-Dinitrobenzenes

Abstract

The spin densities in radical cations of 22 substituted nitro- and m-dinitrobenzenes were calculated by the INDO method. For radical anions of substituted nitrobenzenes, a good linear correlation was obtained between the spin densities ρsNsN and experimental hyperfine coupling constants with the nitrogen atoms of the NO2 groups (aN): aN = KNρsNsN, where KN = 428.58 (R2 = 0.96). For radical anions of substi- tuted m-dinitrobenzenes, no satisfactory agreement between the calculated and experimental aN constants was attained.