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• W2803510668 abstract "Abstract This study reports the synthesis of the novel crystalline 4-phenyl-3-((4-phenyl-1H-1,2,3-triazol-1-yl)methyl)-1H-1,2,4-triazole-5(4H)-thione compound in an excellent yield via multi-steps reactions. Probability of the thiol⇔thione tautomerism reaction occurrence via single-proton intramigration for N H to nearby C S was DFT-theoretically monitored. The thione tautomer isomer structure formation was supported by X-ray single crystal measurement, the lowest energy DFT-optimized structures of the molecule in gas-phase reconcile with the thionic tautomer structure solved by X-ray technique. Several physico-chemically tools like CHN-elemental analyses, FT-IR, MS, TG/DTG, XRD, UV–Vis.,1H and 13C NMR were served for the compound characterization. Experimental methods X-ray diffraction, NMR, UV–Vis. and FT-IR spectroscopy and their corresponding quantum-parameters were computed for their electronic and structural output. The computed Hirshfeld surface analysis (HSA) and molecular electrostatic potential (MEP) reflected the presence of several H-bonds and C H…π (C C) as short contacts which was detected experimentally by XRD-packing analysis." @default.
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• W2803510668 date "2018-08-01" @default.
• W2803510668 modified "2023-10-13" @default.
• W2803510668 title "Single proton intramigration in novel 4-phenyl-3-((4-phenyl-1H-1,2,3-triazol-1-yl)methyl)-1H-1,2,4-triazole-5(4H)-thione: XRD-crystal interactions, physicochemical, thermal, Hirshfeld surface, DFT realization of thiol/thione tautomerism" @default.
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• W2803510668 doi "https://doi.org/10.1016/j.molliq.2018.05.085" @default.
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