Structural and computational study of quinoline-based chalcogensemicarbazones
Chalcogensemicarbazones are condensation products between semicarbazide and its sulphur and selenium isosters with carbonyl compounds with a broad spectrum of biological activities [1-3]. In this work the X-ray structural investigation of library of six chalcogensemicarbazones has been complemented with computational study of their global and local reactive properties, within the framework of density functional theory (DFT). Among other information, DFT calculations helped us to locate the most reactive sites of studied molecules and to identify their sensitivity towards the oxidation.