A New Zn(II) Metal Hybrid Material of 5-Nitrobenzimidazolium Organic Cation (C7H6N3O2)2[ZnCl4]: Elaboration, Structure, Hirshfeld Surface, Spectroscopic, Molecular Docking Analysis, Electric and Dielectric Properties

The slow solvent evaporation approach was used to create a single crystal of (CHNO)[ZnCl] at room temperature. Our compound has been investigated by single-crystal XRD which declares that the complex crystallizes in the monoclinic crystallographic system with the P2/c as a space group. The molecular arrangement of the compound can be described by slightly distorted tetrahedral ZnCl anionic entities and 5-nitrobenzimidazolium as cations, linked together by different non-covalent interaction types (H-bonds, Cl…Cl, π…π and C–H…π). Hirshfeld’s surface study allows us to identify that the dominant contacts in the crystal building are H…Cl/Cl…H contacts (37.3%). FT-IR method was used to identify the different groups in (CHNO)[ZnCl]. Furthermore, impedance spectroscopy analysis in 393 ≤ T ≤ 438 K shows that the temperature dependence of DC conductivity follows Arrhenius’ law. The frequency–temperature dependence of AC conductivity for the studied sample shows one region (E = 2.75 eV). In order to determine modes of interactions of compound with double stranded DNA, molecular docking simulations were performed at molecular level

Fabrication of Polysulfone-Surface Functionalized Mesoporous Silica Nanocomposite Membranes for Removal of Heavy Metal Ions from Wastewater

Membranes are an efficient way to treat emulsified heavy metal-based wastewater, but they generally come with a trade-off between permeability and selectivity. In this research, the amine and sulphonic groups on the inner and outer surface of mesoporous silica nanoparticles (MSNs) were first modified by a chemical approach. Then, MSNs with amine and sulphonic groups were utilized as new inorganic nanofiller to fabricate mixed matrix polysulfone (PSU) nanocomposite membranes using the classical phase inversion approach. The resultant nanoparticles and membranes were characterized by their physico-chemical characteristics as well as determination of pure water permeability along with cadmium and zinc ion removal. Embedding nanoparticles resulted in a significant rise in the water permeability as a result of changes in the surface properties and porosity of the membrane. Furthermore, the efficiency of developed membranes to remove cadmium and zinc was significantly improved by more than 90% due to the presence of functional groups on nanoparticles. The functionalized-MSNs/PSU nanocomposite membrane has the potential to be an effective industrial effluent removal membrane

Elaboration, crystal structure, vibrational, optical properties, thermal analysis and theoretical study of a new inorganic-organic hybrid salt [C4H12N2]4·Pb2Cl11·Cl·4H2O

A new organic–inorganic hybrid salt[C4H12N2]4·Pb2Cl11·Cl·4H2O, containing [Pb2Cl11]7−anions, has been synthesized and characterized by several techniques. X-ray diffraction study shows that the compound crystallizes in the orthorhombic system and Pnnm space group with a = 8.210 (5), b = 25.782 (5), c = 9.467 (5) Å and V = 2003.9 (17) Å3.The structure of the title compound can be described by organic-inorganic layers extending parallel to the (a, b) plane at z = 0 and z = ½. These layers are built up by means of hydrogen bonds forming a three-dimensional network. Intermolecular interactions were investigated by Hirshfeld surfaces. Scanning electronic microscopy (SEM) and energy-dispersive X-ray (EDX) were carried out. Vibrational assignments of the title compound are discussed by FT-IR and FT-Raman spectroscopic studies and DFT calculations allowed the attribution of the spectral bands. The optical study was also investigated by UV–Vis absorption and photoluminescence spectroscopy. The thermal behavior was studied by TGA/DTA analysis.Financial support from Spanish MINECO (MAT2016-78155-C2-1-R, MAT2013-40950-R, and FPI grant BES-2011-046948 to MSM.A.), Gobierno del Principado de Asturias (GRUPIN14-060), FEDER, the Secretary of State for Scientific Research and Technology of Tunisia and Department of Chemistry, College of Sciences and Humanities, Shaqra University, 11911, Ad-Dawadmi, Saudi Arabia are acknowledged.Peer reviewe

Elaboration, crystal structure, characterization and DFT calculation of a new Hg(II) inorganic-organic hybrid salt [C6H16N2O]HgCl4

The crystal structure of new organic-inorganic hybrid (2-hydroxyethyl)piperazine-1,4-diiumtetrachloromercurate (II), [C6H16N2O]HgCl4, was determined by X-ray diffraction analysis. In the atomic arrangement, the different entities are held together through N-H⋯Cl, C-H⋯Cl and O-H⋯Cl hydrogen bonds to form ribbons. The powder XRD pattern was in good relation with the results of single crystal structure analysis. This compound was also investigated by scanning electronic microscopy, energy-dispersive X-ray, infrared spectroscopy and differential thermal analysis. DFT calculations allowed the attribution of the IR bands. Intermolecular interactions were investigated by Hirshfeld surfaces. The thermal analysis shows that this compound is stable below 380 ​K.The financial support from Spanish MINECO (MAT2016-78155-C2-1-R, MAT2013- 40950-R, and FPI grant BES-2011-046948 to MSM.A.), Gobierno del Principado de Asturias (GRUPIN14-060), FEDER, the Secretary of State for Scientific Research and Technology of Tunisia and Department of Chemistry, College of Sciences and Humanities, Shaqra University, 11911, Ad-Dawadmi, Saudi Arabia are acknowledged.Peer reviewe

Synthesis, crystal structure, vibrational spectroscopy, DFT, optical study and thermal analysis of a new stannate(IV) complex based on 2-ethyl-6-methylanilinium (C9H14N)2[SnCl6]

The new organic-inorganic compound, (C9H14N)2[SnCl6], has been synthesized and characterized by single-crystal X-ray diffraction at room temperature. Structural analysis indicates that this compound crystallizes in the monoclinic system with C2/m space group. The NH⋯Cl hydrogen bonds between (C9H14N)+ cations and [SnCl6]2- dianions contribute to the cohesion and the stability of the atomic arrangement. Hirshfeld surface analysis was used to investigate intermolecular interactions, as well 2D finger plots were conducted to reveal the contribution of these interactions in the crystal structure quantitatively. Furthermore, the room temperature Infrared (IR) spectrum of the title compound was analyzed on the basis of data found in the literature. The optical properties of the crystal were studied using optical absorption UV–visible and photoluminescence (PL) spectroscopy, which were investigated at room temperature exhibited one band at 237 nm and a photoluminescence emission at 407 nm. Experimental room-temperature X-ray studies were supported by theoretical methods using the DFT/B3LYP methods with the LanL2DZ basis set. The X-ray powder is in agreement with the X-ray structure. To determine molecular electrical transport properties we studied the energy difference between Occupied, HOMO, and Lowest Unoccupied, LUMO orbitals. Moreover, this compound was characterized by thermal analysis between 300 and 750 K and shows that the compound remains stable up to the temperature 383 K. Finally, X-ray photoelectron spectroscopy (XPS) analysis is reported to determine the degree of oxidation of tin in this compound and analyze the surface chemistry of (C9H14N)2[SnCl6].Financial support from Spanish MINECO (MAT2016-78155-C2-1-R, MAT2013-40950-R, and FPI grant BES-2011-046948 to MSM.A.), GobiernodelPrincipado de Asturias (GRUPIN14-060), FEDER, and the Secretary of State for Scientific Research and Technology of Tunisia, are acknowledged

The Coordination Behavior of Two New Complexes, [(C7H10NO2)CdCl3]n(I) and [(C7H9NO2)CuCl2] (II), Based on 2,6-Dimethanolpyridine; Elaboration of the Structure and Hirshfeld Surface, Optical, Spectroscopic and Thermal Analysis

International audienceTwo novel complexes, [(C7H10NO2)CdCl3]n(I) and [(C7H9NO2)CuCl2],havebeen synthesized and characterized. Single crystal X-ray diffraction revealed that in compound (I), 2,6-dimethanol pyridinium acts as a monodentate ligand through the O atom of the hydroxyl group. Contrarily, the 2,6-dimethanol pyridine ligand interacts tridentately with the Cu(II) ion via the nitrogen atoms and the two oxygen (O, O’) atoms of the two hydroxyl groups. The structure’s intermolecular interactions were studied using contact enrichment ratios and Hirshfeld surfaces. Following metal coordination, numerous hydrogen connections between entities and parallel displacement stacking interactions between pyridine rings dictate the crystal packing of both compounds. The aromatic cycles generate layers in the crystal for both substances. Powder XRD measurements confirmed the crystalline sample phase purity. SEM confirmed the surface homogeneity, whereas EDX semi-quantitative analysis corroborated the composition. IR spectroscopy identified vibrational absorption bands, while optical UV-visible absorption spectroscopy investigated optical properties. The thermal stability of the two materials was tested using TG-DTA

Synthesis, Crystal Structure, DFT Theoretical Calculationand Physico-Chemical Characterization of a New Complex Material (C6H8Cl2N2)2[Cd3Cl10]·6H2O

The chemical preparation, crystal structure, Hirshfeld surface analysis and spectroscopic characterization of the novel cadmium (II) 2,5-dichloro-p-phenylendiaminium decachlorotricadmate(II) hexahydrate complex, (C6H8Cl2N2)2[Cd3Cl10]·6H2O, has been reported. The atomic arrangement can be described as built up by an anionic framework, formed by edge-sharing [CdCl6]2− octahedra in linear polymeric chains spreading along the a-axis, while the organic cations surround these latters. The inspection of the Hirshfeld surface analysis helps to discuss the strength of hydrogen bonds and to quantify the inter-contacts, which reveal that H…Cl/Cl…H (38.9%), H…H (13.9%), and Cd…Cl/Cl…Cd (12.4%) are the main interactions that govern the crystal packing of the studied structure. SEM/EDXwas carried out and the powder XRD confirmed the good crystallinity of the material. FT-IR and the DFT calculation reveal the good correlation between the experimental and the theoretical wavenumbers. The HOMO-LUMO energy gap was used to predict the electric conductivity of the compound. Finally, the thermal TGA/DTA analysis shows stability until 380 K

A New Cu(II) Metal Complex Template with 4–tert–Butyl-Pyridinium Organic Cation: Synthesis, Structure, Hirshfeld Surface, Characterizations and Antibacterial Activity

In this paper, we report on the chemical preparation, crystal details, vibrational, optical, and thermal behavior, and antibacterial activity of a new non-centrosymmetric compound: 4-tert-butyl-pyridinium tetrachloridocuprate. X-ray diffraction analysis shows that the structure has a 3D network made up of C–H…Cl and N–H…Cl H-bonds, and [CuCl4]2− anions have a shape halfway between a tetrahedron and a square planar structure in this compound’s monoclinic system. Hirshfeld surface analysis was used to explain the nature and extent of intermolecular interactions, highlighting the importance of the H-bonds and the C–H⋯π interactions in the structure’s stabilization. Additionally, SEM/EDX experiments were conducted. The powder X-ray diffraction investigation at room temperature validated the material purity. Moreover, the different functional groups were identified using FT-IR spectroscopy. In addition, the optical properties were investigated using UV-Vis absorption. The thermal stability of (C9H14N)2[CuCl4] was performed by TGA-DTA. The bactericidal potency of the title compound was surveyed

Stabilization of Tetrachloride with Mn (II) and Co (II)Complexes and 4-Tert-Butylpyridinium Organic Cation: Elaboration of the Structure and Hirshfeld Surface, Optical, Spectroscopic and Thermal Analyses

[C9H14N]2[MnCl4] (I) and [C9H14N]2[CoCl4] (II) are isostructural compounds produced via gradual evaporation at room temperature. Both compounds consolidate in the tetragonal space group I4¯2d (No. 122), as shown by single-crystal X-ray diffraction observations. A slightly deformed tetrahedral geometry is formed by four chloride atoms around each cation MII (M = Mn or Co). The [C9H14N]+ groups and the isolated [MCl4]2− units are connected via C–H…Cl and N–H…Cl H-bonds to form sheets parallel to the (101¯), (011), (01¯1) and (101) planes. The morphology and the chemical composition of compounds (I) and (II)were determined here using SEM and EDX. The functional groups contained in both compounds were determined using FT-IR spectroscopy. The study of the optical characteristics showed that the two compounds exhibited semiconductor behavior. The thermal analysis (TGA-DTA) was used to determine their thermal stability