0000000001314466
AUTHOR
Wajda Smirani
Growth, single crystal investigation, hirshfeld surface analysis, DFT studies, molecular docking, physico-chemical characterization and, in vitro, antioxidant activity of a novel hybrid complex
Abstract Interaction of the diphosphoric acid (H4P2O7) and organic ligand (3.4-dimethylaniline) with transition metal ions, cobalt (II) chloride leads to the formation of novel stable Co(II)-diphosphate cluster with empirical formula (C8H12N)2[Co(H2P2O7)2(H2O)2].2H2O. The structure of the synthesized material was confirmed by single crystal XRD at 120 K. The crystal was plate and crystallized in the triclinic P 1 ¯ space group with a = 7.5340(4) A, b = 7.5445(4) A, c = 13.6896(8) A, α = 84.215(5)°, β = 76.038(5)°, γ = 74.284(5)°, V = 726.38(7) A3 and Z = 1. Full-matrix least-squares refinement converged at R = 0.035 and Rw = 0.088 for 3636 independent observed reflectio…
Self-assembly of new cobalt complexes based on [Co(SCN)4], synthesis, empirical, antioxidant activity, and quantum theory investigations
The cobalt (II) complexes have been synthesized from the reaction of the cationic entities (3,4-dimethylaniline (1) and histamine (2)) with metallic salt CoCl2⋅6H2O and thiocyanate ion (SCN−) as a ligand in H2O/ethanolic solution and processing by the evaporation crystal growth method at room temperature to get crystals. The synthesized complex has been fully characterized by single-crystal X-ray diffraction. UV–Visible, FTIR spectroscopy, TGA analysis, and DFT circulations were also performed. The crystal structural analysis reveals that the solid (1) {[Co(SCN)4] (C8H12N)3}·Cl crystallizes in the monoclinic system with the space group P21/n and the solid (2) {[Co(SCN)4](C5H11N3)2}·2Cl crys…
Synthesis of isomorphous cobalt and nickel thiocyanate coordination compounds: Effect of metals on compound properties
The reaction of 2-methylpiperazine with the thiocyanate ligand and two transition metals leads to the production of two new isomorphous [ML2SCN4] where L is the 2-methylpiperazine and [M =Co (1), and Ni (2)], presenting an octahedral configuration. These compounds were characterized by single crystal X-ray crystallography, TG-DTA analysis, as well as infrared and UV-Vis spectroscopy and TG-DTA. The magnetic and antibacterial properties were also determined. Through the link with N-H···S hydrogen bonds, a global 3D network was established. The studied compounds show the metal center’s impact leading to different properties. Indeed, the first compound shows high spin orbit coupling, whereas t…
Synthesis, crystal structure, DFT calculations, Hirshfeld surface, vibrational and optical properties of a novel hybrid non-centrosymmetric material (C10H15N2)2H2P2O7
This present work undertakes the study of a novel organic–inorganic hybrid material, which has been obtained successfully by an acid-base reaction at room temperature and structurally studied by the single crystal X-ray diffraction method. (C10H15N2)2H2P2O7 crystallizes in the triclinic system with the non-centrosymmetric space group P1 with the following lattice parameters: a = 5.9159(2) Å, b = 13.8451(6) Å, c = 14.5973(5) Å, ? = 74.507(2)°, ? = 89.980(2)°, ? = 89.231(2)° with V = 1152.06(8) Å3 and Z = 2. The X-ray structural analysis supported by a detailed Hirshfeld 2D fingerprint plots has been performed to elucidate the different inter-contacts in the crystal structure mainly associate…
CCDC 2059295: Experimental Crystal Structure Determination
Related Article: Yathreb Oueslati, Youness El Bakri, Arto Valkonen, Carlos J. Gómez García, El Hassane Anouar, Wajda Smirani|2021|J.Solid State Chem.|301|122319|doi:10.1016/j.jssc.2021.122319
CCDC 1900203: Experimental Crystal Structure Determination
Related Article: Yathreb Oueslati, Sevgi Kansız, Arto Valkonen, Thameur Sahbani, Necmi Dege, Wajda Smirani|2019|J.Mol.Struct.|1196|499|doi:10.1016/j.molstruc.2019.06.110