EPR Analysis of Dinitrobenzoic Acid Anion Radicals

EPR hyperfine coupling constants of dinitrobenzoic acid anion radicals were calculated by using (DFT) with the use B3LYP functional at LanL2DZ, LanL2MB, EPR-II, EPR-III, 6-31+G(d) and 6-31++ G(d,p) basis sets. It was found that LanL2DZ is best set from correlation graphs between theoretical experimental results. Thus, in this set, structures formed spectra distributions spin density all determined. From optimized it decided whether nitro groups are out plane or not. The reason different on also investigated Natural Bond Orbital (NBO) Mulliken charge analyses. In these analyses, interactions ring examined. NBO analysis radical 2,4-dinitrobenzoic showed there a strong O-H…O hydrogen bond interaction (182.8 kcal/mol) carboxyl groups. simulated some obtained Simulator software program harmoniously given together their spectra.