Structure and solvation of nitrobenzene and 1,4-dinitrobenzene radical anions

Abstract

An INDO method extended to include a contribution from the solvent by means of an effective solvent field (INDO-ESF) and based on properly optimized geometries is applied to the nitrobenzene and 1,4-dinitrobenzene radical anions. The hyperfine couplings and their solvent sensitivities are reproduced within a planar structure of the radicals. The behaviour of 14N and lvO splittings in derivatives with twisted nitro groups is accounted for with no difficulty.Key words: INDO method with inclusion of an effective solvent field-Nitrobenzene and 1,4-dinitrobenzene radical anions, spin distribution and geometries of

Semiquinone radical anions derived from 2,3-dimethylchrysazin, 7-deoxyaklavinone, and aclacinomycin T. Computational studies of the influence of aprotic and protic solvents on the electron spin resonance spectra

“…Attempts have been made to avoid explicit inclusion of solvent molecules by simulating the impact of discrete interactions via adjustment of model parameters in the PCM [12,13]. This amounts to the assumption that the influence of rapidly changing formation and breaking of solute-solvent complexes can be represented in an average manner within the continuum approach [12][13][14][15][16].…”