Synthesis, physicochemical characterization, and TD–DFT calculations of monothiocarbohydrazone derivatives

Derivatives of thiocarbohydrazone studied so far have shown great biological activity such as antioxidant, antimicrobial, and anticancer. Most these compounds are bis-substituted derivatives, while monothiocarbohydrazones much less investigated. Еighteen were synthesized subjected to physicochemical characterization in order facilitate the examination their potential application future studies. The structure derivatives was confirmed with NMR FT–IR spectroscopy, elemental analysis. For one compounds, single-crystal X-ray diffraction analysis performed. Specific non-specific molecular interactions interpreted by LSER principles, using Catalan’s model. additional information about dominance influence presented, correlations Hansen’s solubility parameters calculated. Influence type position substituent on absorption maxima determined LFER (linear free-energy relationship) Hammett’s equation. Acidity constants theoretically calculated experimentally determined. Moreover, excitation a molecule photon UV–Vis light time-dependent density functional theory (TD–DFT) calculations UV bands, intramolecular charge transfer (ICT) quantified distances (DCT).