A novel series of isatin-s-triazine hydrazone derivatives has been synthesized and reported herein. The synthetic methodology involved the reaction of s-triazine hydrazine precursors with isatin derivatives in the presence of CH3COOH as a catalyst and EtOH as solvent to afford the corresponding target products 6a-e in high yields and purities. The characterization data obtained from elemental analysis, FT-IR, NMR (1H- and 13C-) were in full agreement with the expected structures. Furthermore, an X-ray single crystal diffraction study of one of the target s-triazine hydrazone derivatives, 6c confirmed the structure of the desired compounds. It crystallized in the triclinic crystal system and P-1 space group with a = 10.3368(6) Å, b = 11.9804(8) Å, c = 12.7250(5) Å, α = 100.904(4)°, β = 107.959(4)° and γ = 109.638(6)°. The different non-covalent interactions which contributed in the molecular packing of 6c were analyzed using Hirshfeld analysis. The molecular packing of the organic part of the crystal structure showed important O…H (7.1%), C…H (16.4%), C…C (1.6%), H…H (34.8%), N…H (8.0%) and C…N (4.0%) interactions while for the crystal solvent, the O…H (21.3%), H…H (61.2%) and N…H (8.1%) contacts are the most significant. The studied compound 6c is polar and has a net dipole moment of 5.6072 Debye based on DFT study.
The two dinuclear Cd(II) complexes [Cd(BPMST)(SCN)]2 (1) and [Cd(BPMST)(N3)Cl]2 (2) of a s-triazine/pyrazolo ligand (BPMST) were synthesized. The preparation of both complexes was performed in a water–ethanol solvent mixture and involved the mixing of the functional ligand BPMST with CdCl2 in the presence of thiocyanate or azide as linkers, respectively. The dinuclear formula of both complexes and the involvement of the pesudohalide as a linker between the Cd(II) centers were approved by single crystal X-ray structures. The Cd(II) was hexa-coordinated and the CdN5S (1) and CdN5Cl (2) coordination environments had distorted octahedral geometry. In the [Cd(BPMST)(SCN)]2 and [Cd(BPMST)(N3)Cl]2, the BPMST acted as a pincer tridentate N-chelate. In the case of 1, the SCN¯ acted as a μ(1,3) bridging ligand between the Cd(II) centers, while the N3¯ had a μ(1,1) bridging mode in 2. As a result, the Cd…Cd distance was significantly longer in 1 (5.8033(5) Å) than in 2 (3.796(2) Å). In both complexes, the Cd(II) had distorted octahedral coordination geometry. Hirshfeld surface analysis was performed to inspect the supramolecular aspects of the two Cd(II) complexes. The C…H, N…H and S…H contacts were important in the case of [Cd(BPMST)(SCN)]2 (1). Their percentages were calculated to be 14.7, 17.0 and 13.4%, respectively. In the case of [Cd(BPMST)(N3)Cl]2 (2), the most significant contacts were the Cl…H, C…H and N…H contacts. Their contributions in the molecular packing were 16.5, 9.7 and 25.3%, respectively. The propensity of atom pairs of elements to form contacts in the crystal structure was analyzed using enrichment ratio (EXY).
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