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Single crystals of bis(3-aminopyridinium)tetrachlorocobaltate(II) were successfully synthesized and structurally characterized using single crystal X-ray diffraction. This study shows that the structure is built on inorganic anionic and organic cationic subnetworks stabilized by Cl...Cl and antiparallel offset face to face π-π stacking interactions, respectively. The cohesion of the overall packing is ensured by N–H...Cl hydrogen bonds leading to a three dimensional network. Structural geometry optimization and gap energy determination were performed thanks to DFT calculation. Thermal decomposition of the title compound powder, at 450 °C in air atmosphere, leads to nanostructured Co3O4 as confirmed by X-ray powder diffraction. The obtained cobalt oxide was used as adsorbent for the removal of hexavalent chromium ions from aqueous solution. The effect of contact time was investigated and showed an unusual behavior consisting of the existence of two equilibrium plateaus at 11 mg.g−1 and 15 mg.g−1 which were attributed to surface heterogeneity, as elucidated by scanning electron microscopy analysis. As a consequence, the kinetic data were analyzed in steps and fitted using non linear pseudo-first order and non linear pseudo-second order models. A comparative study with other adsorbents demonstrated the potential of the synthesized Co3O4 via thermal decomposition of the title compound for hexavalent chromium ions removal. [ABSTRACT FROM AUTHOR]

The new compound based on mercury (II) (C7H10N)2·(HgCl2)2·(Hg2Cl6) 1 was described by numerous approach: X-ray diffraction (powder and single crystal), FT-IR, photoluminescence, UV–Vis, Hirshfeld surface analysis, thermal analysis, electric conductivity and finally a biological study was carried out through the antioxidant activity. Depending on the XRD data, the dimers (Hg2Cl6)2−, the infinite chains (parallel to the c-axis) formed by (HgCl2) and the 2-ethylpyridinium cation are bound together by weak H-bonds and electrostatics interactions forming a 3D network. The purity of 1 was checked by PXRD. The Hirshfeld surface analysis was used to investigate intermolecular interactions present in the compound 1. Infrared spectroscopy has been used to assign the varied functional groups. UV–Vis spectroscopy showed two bands located respectively at 240 nm and 280 nm. The photoluminescence analysis indicates the presence of fluorescence at 235 nm. A phase transition around 345 K has been shown by thermal analysis studies (TG-DSC and TG–DTA). The complex impedance of 1 has been performed in temperature range 295–343 K. Finally, the antioxidant activity study reveals that compound 1 can be used as a free radical scavenging substance. [ABSTRACT FROM AUTHOR]

The 2D hybrid compound bis(2-amino-4-methoxy-6-methylpyrimidinium) bis(μ2-chloro)-tetrachloro-di-copper(II), (C6H10N3O)2Cu2Cl6, is successfully synthesized by slow solvent evaporation at room temperature. Structural properties have been investigated through single-crystal X-ray diffraction and reveal that the structure contains a centrosymmetric hexachlorodicuprate group where each Cu atom is coordinated to four Cl atoms in a slightly distorted square planar geometry. There are short contacts between neighboring [Cu2Cl6]2− dimer units. The crystalline building stability is ensured by N–H⋯Cl and C–H⋯O hydrogen bonding as well as weak C–H···π intermolecular interactions. From the infrared spectroscopy analysis, the functional groups were identified. Simultaneously, the electrical properties and Hirshfeld surface analyses were also elucidated. Furthermore, the molecular docking study of 2D hybrid compound bis(2-amino-4-methoxy-6-methylpyrimidinium) bis(2-chloro)-tetrachloro-di-copper(II) ligand with an HSP90/PDB: 5LRZ was performed by Autodock Vina. Additionally, drug-likeness and ADME properties and evaluations of the newly synthesized molecule were performed in detail. FT-IR was used to explore the modes of vibration of the different functional groups present in the studied compound. [ABSTRACT FROM AUTHOR]

Bis(2-amino-4-methylpyrimidinium) hexachlorodicuprate(II), (C5H8N3)2[Cu2Cl6], contains a centrosymmetric hexachlorodicuprate group where each Cu atom is coordinated to two bridging Cl atoms in a slightly distorted square planar geometry. There are short contacts between neighboring [Cu2Cl6]2− dimer units. In the crystal, cations and anions are connected by N–H···Cl and C–H···Cl hydrogen bonds into layers parallel to ( 10 2 ¯ ). Hirshfeld surface analyses and fingerprint plots are used for decoding intermolecular interactions in the crystal network and contribution of component units for the construction of the 3D architecture. The vibrational absorption bands were identified by infrared spectroscopy. [ABSTRACT FROM AUTHOR]