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 2-amino-5-nitropyridine-2,4-dinitrophenol (ANDP) was elucidated single-crystal X-ray diffraction analysis, and it belongs to a monoclinic system centrosymmetric space group P21/n. bulk phase purity homogeneity material were confirmed powder analysis. functional groups present in molecule are identified FT-IR band gap energy estimated using diffuse reflectance data application Kubelka–Munk algorithm. thermal stability compound investigated carrying out TG–DTA Theoretical calculations performed density theory method derive dipole moment hyperpolarizability. high value first-order molecular hyperpolarizability (β) suggests that is potential microlevel NLO candidate.