Synthesis, Structural, Vibrational, Hirshfeld surface analysis, thermal and optical property of a new supramolecular hybrid nitrate salt of 4-pyridinethioamide.

[Display omitted] • Slow evaporation synthesis method at room temperature of (C 6 H 7 N 2 S)NO 3. • Hybrid nitrate salt of 4-pyridinethioamide with a supramolecular crystal structure. • A good thermal stability for a wide range of temperatures. Organic-inorganic hybrid nitrate salt associating the aromatic organic molecule 4-pyridinethioamide with the (C 6 H 7 N 2 S)NO 3 formula was synthesized by slow evaporation method at room temperature. The obtained material is crystallized in the monoclinic system with the centro-symmetric space group P 2 1 / c. The supramolecular crystal structure was built from nitrate anions N O 3 - entities linked to the organic cations (C 6 H 7 N 2 S)+ by hydrogen bonds and weak interactions. Besides, the aromatic pyridinium rings of 4-pyridinethioamide molecules were proven to form chains through π...π interactions. The Hirshfeld analysis results have shown that in all potential molecular contacts, the H...O/O...H constitutes the most important interaction in the crystal with a contribution percentage of 39 %. The thermal behavior studied by thermogravimetric analyses revealed good stability up to 175 °C. Preliminary analyses recorded with infrared and Raman spectroscopy confirmed the existence of vibrational modes corresponding to the formation of the hybrid compound before performing the characterization by X-ray single-crystal diffraction. The optical absorption spectrum exhibits two bands located at 4.82 eV (257 nm) and 3.95 eV (314 nm), which can be even observed with the naked eye at room temperature and is due to exaction emission. [ABSTRACT FROM AUTHOR]