Synthesis, structural, frontier molecular orbitals, Hirshfeld analysis and luminescence properties of an organic 2-amino-4, 6-dimethoxypyrimidine 4-methylbenzenesulfonic acid monohydrate single crystal

Add time:08/27/2019    Source:sciencedirect.com

The title material was grown by slow evaporation solution growth technique using methanol as solvent. Single crystal X-ray diffraction study revealed that the material belongs to triclinic crystal system with space group P1¯. Powder XRD measurements was explored to identify strain present in the grown crystal. The presence of functional groups was identified from FTIR spectral analysis. From the UV–vis-NIR spectral study, refractive index and extinction coefficient were determined. The theoretical band gap values found from density functional theory shows discrepancy with that of the experimental value. The close contact interactions are identified from Hirshfeld surface analysis. Moreover, solid-state parameters were evaluated for the grown crystal. The dielectric constant and dielectric loss of the crystal were measured as a function of frequency and temperature. The luminescent property of title crystal was investigated and the results are discussed.

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