Abstract
3-Phenyl-5-phenylazo-3H-[1,3,4] thiadiazole-2-thione has been synthesized and characterized by X-ray diffraction and FTIR spectra. An extended MO calculation using density functional theory (DFT) at B3LYP/6-31g* level has been carried out. The results of the calculations were compared with experimental data and they are found to support each other. The thermodynamic properties of the title compound at different temperatures also have been calculated on the basis of vibration analyses.
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Jian, F., Zhao, P., Hou, Y. et al. Theoretical and Experimental Study on 3-Phenyl-5-Phenylazo-3H-[1,3,4] Thiadiazole-2-Thione. Struct Chem 16, 123–128 (2005). https://doi.org/10.1007/s11224-005-2831-z
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DOI: https://doi.org/10.1007/s11224-005-2831-z