Search

Two new mononuclear complexes, [Cu2Cl1.23(NO3)0.77(Ampy)4(H2O)4](NO3)2·4H2O (I) and [CdI2(Ampy)2] (II) (Ampy = 4-amino-6-methoxypyrimidine) have been synthesized and characterized by single crystal X-ray diffraction studies (CCDC nos. 2023331 (I), 2023331 (II)) at 295 K for (I) and 100 K for (II). The structure of the Cu(II) complex shows that the Cu(II) central atom is five-coordinated with a distorted square pyramidal geometry. In compound (II) the Cd(II) cations are tetracoordinated with a distorted tetrahedral fashion. Intermolecular interactions were investigated by Hirshfeld surfaces. Electronic properties such as HOMO and LUMO energies were derived. [ABSTRACT FROM AUTHOR]

(C6H18N3)4[CuCl5]2[CuCl4]3·1.42H2O is prepared and characterized by various physicochemical techniques. The single crystal X-ray diffraction structural analysis reveals that the title compound belongs to the orthorhombic system with the space group Cmca. Its unit cell dimensions are: a = 24.286(2) Å, b = 14.3082(14) Å, c = 16.6160(16) Å, Z = 4, V = 5773.8(10) Å3. Its crystal structure is determined and refined down to R = 0.024 and wR(F2) = 0.059. The structure contains three crystallographically independent Cu2+ ions coordinated to chlorine anions in various fashions. Cu1 is five-coordinated in a distorted square pyramidal fashion, while Cu2 and Cu3 are four-coordinated in square planar and distorted tetrahedral fashions, respectively. The entities are interconnected by means of the hydrogen bonding [O(W)-H...Cl, N-H...Cl, C-H...Cl and C-H...O(W)], forming a three-dimensional network. Intermolecular interactions are investigated by Hirshfeld surfaces and the contacts of the eight different chloride atoms are notably compared. The vibrational absorption bands are identified by infrared spectroscopy. The optical study is performed by UV-vis absorption. [ABSTRACT FROM AUTHOR]

The new organic salt 2,5-di-tert-butylanilinuim chloride [C14H24N]Cl was obtained from an aqueous solution by slow evaporation at room temperature and characterized by various techniques, mainly crystal X-ray diffraction. This title compound crystallized in the monoclinic system with space group P21/c. The atomic arrangement can be described by hybrid pillars running along the c-axis. The crystal packing is stabilized by N–H...Cl and C–H...Cl hydrogen bonds to form a three-dimensional network. The intermolecular interactions were investigated by Hirshfeld surfaces and the associated 2D fingerprint plots. Furthermore, the vibrational absorption bands were identified by IR spectroscopy and were also calculated by density functional theory (DFT). The optical property of the crystal was studied using solid-state UV–visible and photoluminescence spectroscopy. The study also presents the results of the DTA thermal analysis. [ABSTRACT FROM AUTHOR]

A new Cu(II) complex with the monodentate ligand 2,6-dimethylpyrimidin-4-(1 H)-one, [CuCl(C6H8N2O)2H2O]Cl.3H2O, was synthesized and characterized by single crystal X-ray diffraction, elemental analysis, and IR spectroscopy along with detailed theoretical studies based on density functional theory (DFT) at the B3LYP-D3(BJ)/Def2-SVP method. In the structural arrangement of the title compound, the different chemical entities are connected to each other via O–H....O, O–H...Cl, and N–H...O hydrogen bonds to form a three-dimensional network as revealed by the Hirshfeld intramolecular and surface analysis. Infrared spectroscopy analysis confirms the presence of a peak at 2344 cm− 1 which is assigned to N = C stretching vibrations while those at 1670 and 1622 cm− 1 respectively correspond to the C = C asymmetric stretching vibrations. The in-silico investigation of the anti-fibrotic potential of the title compound was carried out molecular docking with the 4FUX and 4FV3 receptors alongside PIRF which is a standard show that the title compound performed better in terms of H-bond interaction as well as binding affinity. Furthermore, the presence of 3 conventional H-bond interactions in the 4FUX-Complex interaction compared to 1 for the 4FV3-PIRF makes it very obvious that the bioactivity of this complex for fibrosis is greater than that of PIRF within the limits of available data as contained in this study. [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]

Slow evaporation, at ambient temperature, reaction has produced a novel polymeric mercury (II) hybrid, ethylpyrazinium-tridecachloro-mercurate(II) monohydrate (C6H9N2)[Hg6Cl13]·H2O. The atomic structure can be characterized as layers of [Hg6Cl13]– anions, water molecules, and nitrogen atoms linked by O–H...Cl hydrogen bonds, with the organic cations positioned among the inorganic layers and linked by N–H...O and C–H...Cl H-Bonds. Hydrogen bond strength and inter-contacts quantification were discussed using Hirshfeld surface analysis. It shows that 46.1% of the crystal structure's stability is due to hydrogen bonding interaction of type H...Cl/Cl...H. The SEM/EDX analyses were carried out. Through the use of infrared spectroscopy, the vibrational characteristics of the material were studied and the assignments were accomplished by help of DFT calculations. The electrical properties, such as HOMO and LUMO levels, have been described. Finally, TG–DTA analysis was used to investigate the thermal behavior. [ABSTRACT FROM AUTHOR]

A novel organic–inorganic hybrid compound, named (1-phenylpiperazinium) trihydrogen triphosphate, with the formula (C10H15N2)2H3P3O10 has been obtained by low speed of evaporation of a mixture of an alcoholic solution of 1-phenylpiperazine and triphosphoric acid H5P3O10 at room temperature after using the ion exchange chemical procedure. To carry out a detailed crystallographic structure analysis, single-crystal X-ray diffraction has been reported. In the molecular arrangement, the different entities are held together through N–H...O, O–H...O, and C-H...O hydrogen bonds, building up a three-dimensional packing. Powder X-ray diffraction analysis is acquired to confirm the purity of the product. The nature and the proportion of intermolecular interactions were investigated by Hirshfeld surface analysis. In order to support the experimental results, a density functional theory (DFT) calculation was performed, using the Becke-3-parameter-Lee–Yang–Parr (B3LYP) function with LANL2DZ basis set, and the data indicate much agreement between the experimental and the theoretical results. Thus, the physicochemical properties were studied employing a variety of techniques (FTIR, NMR, UV–visible, and photoluminescence). To get an insight of the possible employment of the present material in biology, cell viability assays were performed. [ABSTRACT FROM AUTHOR]

The new organic cyclohexaphosphate (C6H7ClFN)4 (Li)2(P6O18)(H2O)4, has been synthesized at room temperature by an acid/base reaction between H6P6O18 and 3-chloro-4-fluoroaniline as an organic template. The crystal structure of (C6H7ClFN)4 (Li)2(P6O18)(H2O)4 was solved by single crystal X-ray diffraction analysis. A double head-to-head layer of cations is formed by hydrophobic interactions. Hirshfeld surface analysis reveals the nature of intermolecular contacts of the title compound. The contacts enrichment ratio shows that both strong electrostatic interactions and hydrophobic contacts are overrepresented. This hybrid material was then characterized by 1H, 13C, 31P, 15N and 19F solid-state NMR and IR spectroscopies. Electrical conductivity was also studied using impedance spectroscopy and results showed that the conductivity at 105 °C was equal to 96.5 × 10−4 S.cm−1. Antioxidant properties of this compound were studied, in vitro, at various concentrations with different tests; 1,1-diphenyl-2-picrylhydrazyl (DPPH), ferric reducing power (FRAP), Trolox equivalent antioxidant capacity (TEAC) or ABTS+, using 6-hydroxy-2,5,7,8-tetramethylchroman-2-carboxylic acid (Trolox) as control. [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]