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Abstract
Thiosemicarbazones are key sulfur-containing organic compounds known for their wide-ranging biological and pharmaceutical uses. Their structural features and dynamic properties play a critical role in determining their activity, making spectroscopy an essential method for their analysis. Specifically, computational IR and NMR results are provided that support and expand upon the insights gained from the experimental NMR spectra, providing a more comprehensive view of their structural dynamics. The integration of experimental data with theoretical modeling improves our ability to predict the behavior and interactions of these compounds, supporting the strategic development of new derivatives with enhanced functionality.
