DENSITY useful THEORY CALCULATIONS OF wave SPECTRA OF THIOSEMICARBAZONE OF dimethyl ketone AND aldehyde

n this work, the experimental and theoretical wave spectra of thiosemicarbazone of dissolvent and ethanal were studied. FT-IR and FT-Raman spectra of compounds were recorded within the region 4000–400 cm-1 and 3500–50 cm-1, severally. The structural and qualitative analysis knowledge of the molecules were calculated by mistreatment density practical methodology (B3LYP) with the 6-311++G(d, p) basis set. The wave wavenumbers were calculated and scaled values were compared with experimental FT-IR and FT-Raman spectra. The determined and calculated frequencies are found to be in sensible agreement. The optimized geometric parameters (bond lengths and bond angles) were compared between values of thiosemicarbazone of dissolvent and ethanal.

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