DFT, X-Ray cristallography and NMR analysis of new β-phosphonated thiosemicarbazones crystals
Résumé
Thiosemicarbazone compounds and their metal complexes exhibit noteworthy
antiviral, antituberculous, antibacterial, and antitumor properties. Consequently, the synthesis
of novel thiosemicarbazone ligands holds both theoretical and practical importance. In this
context, several phosphonated thiosemicarbazone ligands were synthesized by combining
β-phosphonated hydrazones with organic isothiocyanates, as outlined in Scheme 1.
All the synthesized products were structurally characterized using NMR spectroscopy, X-ray
crystallography and DFT computing. An analysis of the crystal structures reveals the
occurrence of intra- and intermolecular hydrogen bonding.