The composition of transformation products of 2,4,6-trinitrobenzoic acid in the aqueous-phase hydrogenation over Pd/C catalysts.

Due to a detailed analysis of NMR spectra of the reaction solutions with different composition obtained by the aqueous-phase catalytic (Pd/C) hydrogenation of 2,4,6-trinitrobenzoic acid, the intermediate compounds were identified and a more substantiated mechanism was proposed for the formation of the main reaction products-1,3,5-triaminobenzene and cyclohexane-1,3,5-trione trioxime. The condensation of the 1,3,5-triaminobenzene molecules produced by a complete hydrogenation of 2,4,6-trinitrobenzoic acid was shown to result in the formation of a paramagnetic heterocyclic compound.

Quadrupolar magic angle spinning NMR spectra fitted using the Pearson IV function.

The Pearson IV function was used to fit the asymmetric solid-state (27)Al NMR spectra of alumina based catalysts. A high convergence (correlation coefficient is no less than 0.997) between experimental and simulated spectra was achieved.