Structure cristalline, caractérisation spectroscopique, calcul DFT et analyse de surface Hirshfeld du perchlorate de p-toluidinium

Abstract

The synthesis of p-toluidinium perchlorate (systematic name: 4-methylanilinium perchlorate), C7H10N+ClO, was carried out from an aqueous reaction of perchloric acid with p-toluidine. This compound was characterized by powder XRD, IR and UV-Vis spectroscopy. The structure was further confirmed by a single-crystal X-ray diffraction study. The crystal structure is formed by a succession of two-dimensional molecular layers consisting of perchlorate anions and organic cations parallel to the (100) plane and located at x = 2n +12 (n 2 Z). Each mixed layer is formed by infinite chains (C7H10N+ClO4}n parallel to the [010] direction and developing along the c axis, generating R42(8), R22(4) and R44(12) graph-set motifs. The results of a theoretical study using the DFT method at the B3LYP/6-311++G(d,p) level are in good agreement with the experimental data. Hirshfeld surface and fingerprint plots reveal that the structure is dominated by O H/H O (54.2%), H H (26.9%) and C-H (14.3%) contacts. The studied crystal was refined as a two-component twin.