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

Crystal structure of 2-amino-5-nitropyridine-2,4-dinitrophenol (ANDP) grown by slow evaporation solution growth method was elucidated by single crystal X-ray diffraction analysis and it belongs to monoclinic system with centrosymmetric space group P21/n. The crystallinity and homogeneity of the material was confirmed by powder X-ray diffraction which agrees well with the simulated pattern with varied intensities. 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 Kubelka-Munk algorithm. The thermal stability of the compound was investigated by carrying out TG-DTA analysis. Theoretical calculations were performed using density functional theory method to derive the dipole moment and hyperpolarizability. High value of first-order molecular hyperpolarizability (β) suggests that it is a potential microlevel NLO candidate.