Synthesis, structure, Hirshfeld surface analysis, and computational studies of 2-amino-5-nitropyridine-2,4-dinitrophenol cocrystal

A supramolecular cocrystal of 2-ammino-5-nitropyridine (ANP) with 2,4-dinitrophenol (DNP) has been successfully grown by the slow evaporation solution growth technique. The crystal structure of 2-amino-5-nitropyridine-2,4-dinitrophenol (ANDP) was elucidated by the single-crystal X-ray diffraction analysis, and it belongs to a monoclinic system with centrosymmetric space group P2(1)/n. The bulk phase purity and homogeneity of the material were confirmed by powder X-ray diffraction analysis. The functional groups present in the molecule are identified by FT-IR analysis, and the band gap energy was estimated using diffuse reflectance data by the application of the Kubelka-Munk algorithm. The thermal stability of the compound was investigated by carrying out TG-DTA analysis. Theoretical calculations were performed using the density functional theory method to derive the dipole moment and hyperpolarizability. The high value of first-order molecular hyperpolarizability (beta) suggests that it is a potential microlevel NLO candidate.