Abstract
Abstract The analysis of a second-order pattern on a proton NMR spectrum is proposed using a multi field NMR measurement, a spectral simulation, a DFT calculation and a solvent effect study. The ordinary 9.4 T proton NMR measurement of 1,3-dichloro-2-nitrobenzene in organic solvents gave the AB2 spectrum showing the second-order pattern. The higher field, 14.1 T proton NMR measurement gave the spectrum close to the AX2 showing the first-order pattern with a little roofing. Then the peak assignments were confirmed by the spectral simulation using the NMR parameters obtained from each experimental spectra. Finally, the NMR parameters are discussed from the results of the DFT calculation and the solvent effect study.
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