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

Abstract

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 con rmed by powder X-ray diffraction which agrees well with the simulated pattern with varied intensities. The functional groups present in the molecule are identi ed by FT-IR analysis and the band gap energy was estimated using diffuse re ectance 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 rst-order molecular hyperpolarizability (β) suggests that it is a potential microlevel NLO candidate.