Synthesis and Characterizations of Novel Isatin-s-Triazine Hydrazone Derivatives; X-ray Structure, Hirshfeld Analysis and DFT Calculations

A novel series of isatin-s-triazine hydrazone derivatives has been synthesized and reported herein. The synthetic methodology involved the reaction s-triazine hydrazine precursors with isatin in presence CH3COOH as a catalyst EtOH solvent to afford corresponding target products 6a-e high yields purities. characterization data obtained from elemental analysis, FT-IR, NMR (1H- 13C-) were full agreement expected structures. Furthermore, an X-ray single crystal diffraction study one derivatives, 6c confirmed structure desired compounds. It crystallized triclinic system P-1 space group = 10.3368(6) Å, b 11.9804(8) c 12.7250(5) α 100.904(4)°, β 107.959(4)° γ 109.638(6)°. different non-covalent interactions which contributed molecular packing analyzed using Hirshfeld analysis. organic part showed important O…H (7.1%), C…H (16.4%), C…C (1.6%), H…H (34.8%), N…H (8.0%) C…N (4.0%) while for solvent, (21.3%), (61.2%) (8.1%) contacts are most significant. studied compound is polar net dipole moment 5.6072 Debye based on DFT study.