Characterization of a New Hybrid Compound (CHN)ZnCl·2Cl: X-ray Structure, Hirshfeld Surface, Vibrational, Thermal Stability, Dielectric Relaxation, and Electrical Conductivity.

A novel organic-inorganic material (CHN)ZnCl·2Cl was synthesized via a slow evaporation approach and subjected to extensive characterization. Techniques involving X-ray diffraction, SEM/EDX, Hirshfeld surface examination, IR/Raman spectroscopy, thermal behavior (TG/DTG/SDTA and DSC), and electric and dielectric studies were applied. Examination of the crystal structure reveals that the synthesized material adopts a monoclinic system, particularly belonging to the 2/ space group with unit cell parameters = 11.

Structural Characterization, Spectroscopic Profile, Molecular Docking, ADMET Properties, Molecular Dynamics Simulation Studies, and Molecular Mechanics Generalized Born Surface Area Analysis of 5-(Adamantan-1-yl)-4-butyl-2,4-dihydro-3-1,2,4-triazole-3-thione as a Potential COX Inhibitor.

Employing a synergistic combination of theoretical density functional theory (DFT) and experimental techniques, we conducted a comprehensive analysis elucidating the structural and pharmacological attributes of 5-(adamantan-1-yl)-4-butyl-2,4-dihydro-3-1,2,4-triazole-3-thione (5A4BT) as a potent COX inhibitor. The X-ray crystallographic data of 5A4BT showed the pivotal role played by weak interactions, notably π-π and C-H-π interactions, alongside hydrogen bonding, in orchestrating the intricate supramolecular architectures within the crystalline lattice. A quantitative analysis of the arrangement of the crystal structure, as well as both inter- and intramolecular interactions, was conducted using Hirshfeld surfaces and 2D fingerprint plots.

Synthesis and in vitro antibacterial, antifungal, anti-proliferative activities of novel adamantane-containing thiazole compounds.

A series of (Z)-N-(adamantan-1-yl)-3,4-diarylthiazol-2(3H)-imines (5a-r) was synthesized via condensation of 1-(adamantan-1-yl)-3-arylthioureas (3a-c) with various aryl bromomethyl ketones (4a-f). The structures of the synthesized compounds were characterized by H NMR, C NMR and by X-ray crystallography. The in vitro inhibitory activities of the synthesized compounds were assessed against a panel of Gram-positive and Gram-negative bacteria, and pathogenic fungi.

A New Zn(II) Metal Hybrid Material of 5-Nitrobenzimidazolium Organic Cation (CHNO)[ZnCl]: 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 2/ 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).

Crystal-structure studies of 4-phenyl-piperazin-1-ium 4-eth-oxy-benzoate monohydrate, 4-phenyl-piperazin-1-ium 4-meth-oxy-benzoate monohydrate, 4-phenyl-piperazin-1-ium 4-methyl-benzoate monohydrate and 4-phenyl-piperazin-1-ium tri-fluoro-acetate 0.12-hydrate.

In this study, four new piperazinium salts, namely, 4-phenyl-piperazin-1-ium 4-eth-oxy-benzoate monohydrate, CHO·CHN·HO (); 4-phenyl-piperazin-1-ium 4-meth-oxy-benzoate monohydrate, CHN·CHO·HO (); 4-phenyl-piperazin-1-ium 4-methyl-benzoate monohydrate, CHN·CHO·HO (); and 4-phenyl-piperazin-1-ium tri-fluoro-acetate 0.12 hydrate, CHN·CFO·0.12HO (), have been synthesized.

Structural and Electronic Effect Driven Distortions in Visible Light Absorbing Polar Materials TaVO ( = Sr, Pb).

Complex vanadates of tantalum(V), such as TaVO (A = Sr, Pb), are rare and underrated materials, which have potential application domains that could be substantially expanded, mitigating the existing controversy on their atomic and electronic organization. Herein, we present a thorough structural examination combining synchrotron powder X-ray diffraction-aided distortion mode analysis with computational methods to study hettotypes of SrTaVO (STVO) and PbTaVO (PTVO). Being distinct from the perovskite family due to the presence of [VO] groups, both compounds are polar dielectric materials with certain similarities to SBT and PBT Aurivillius phases.

Crystal structures of six 4-(4-nitro-phenyl)-piperazin-1-ium salts.

Six piperazinium salts, namely 4-(4-nitro-phenyl)-piperazin-1-ium 4-bromo-ben-zo-ate dihydrate, CHNO ·CHBrO ·2HO, (I), 4-(4-nitro-phenyl)-pi-per-a-zin-1-ium 4-iodo-benzoate dihydrate, CHNO ·CHIO ·2HO, (II), 4-(4-nitro-phenyl)-piperazin-1-ium 4-hy-droxy-benzoate monohydrate, CHNO ·CHO ·HO, (III), 4-(4-nitro-phenyl)-piperazin-1-ium 4-methyl-benzoate monohydrate, CHNO ·CHO ·HO, (IV), 4-(4-nitro-phenyl)-piperazin-1-ium 4-meth-oxy-benzoate hemihydrate, 2CHNO ·2CHO ·HO, (V), and 4-(4-nitro-phenyl)-piperazin-1-ium 4-eth-oxy-benzoate, 2CHNO ·2CHO , (VI), have been synthesized and their crystal structures solved by single-crystal X-ray diffraction, revealing that all of them crystallize in the triclinic space group except for (V), which crystallizes in the monoclinic space group 2/ and has a disordered nitro group. Compounds (I) and (II) are isostructural. The crystal packing of (I)-(V) is constructed from organic chains formed by a combination of hydrogen bonds of type N-H⋯O and/or O-H⋯O and other weak inter-actions of type C-H⋯O and/or C-H⋯π, forming sheets, whereas (VI) shows a cationic and anionic-based layer structure.

Cobalt Minimisation in Violet CoPO Pigment.

This study considers the limitations of cobalt violet orthophosphate, CoPO, in the ceramic industry due to its large amount of cobalt. MgCoPO (0 ≤ x ≤ 3) solid solutions with the stable CoPO structure were synthesised via the chemical coprecipitation method. The formation of solid solutions between the isostructural CoPO and MgPO compounds decreased the toxically large amount of cobalt in this inorganic pigment and increased the melting point to a temperature higher than 1200 °C when x ≥ 1.

Crystal structure studies of 4-ethyl-piperazin-1-ium 3,5-di-nitro-benzoate, 4-methyl-piperazin-1-ium 3,5-di-nitro-benzoate and 4-methyl-piperazin-1-ium 4-iodo-benzoate.

As part of our ongoing investigation on the chemical and biological properties of piperazinium salts, we synthesized three novel compounds: 1-ethyl-piperazinium 3,5-di-nitro-benzoate (I), 1-methyl-piperazinium 3,5-di-nitro-benzoate (II) and 1-methyl-piperazinium 4-iodo-benzoate (III). The crystal structures of these compounds are built up of organic layers formed by the strong connection between the mol-ecules by hydrogen bonds of type N-H⋯O. These layers are linked through N-H⋯O hydrogen bonds and C-H⋯O inter-actions or C-I⋯N halogen bonding, leading to the formation of a three-dimensional network.

Ultralight-Weight Graphene Aerogels with Extremely High Electrical Conductivity.

The integration of 2D graphene sheets into a porous and macroscopic structure is extremely attractive for application in several electrochemical fields. In this regard, for the first time, the synthesis of 3D graphene aerogels is reported by using a rapid, easy, cost-effective, and scalable at industrial level methodology. These aerogels integrate the intrinsic properties of graphene with a high pore volume.

Structural Insights and Docking Analysis of Adamantane-Linked 1,2,4-Triazole Derivatives as Potential 11β-HSD1 Inhibitors.

The solid-state structural analysis and docking studies of three adamantane-linked 1,2,4-triazole derivatives are presented. Crystal structure analyses revealed that compound crystallizes in the triclinic -1 space group, while compounds and crystallize in the same monoclinic 2/ space group. Since the only difference between them is the substitution on the aryl group, the electronic nature of these NO and halogen groups seems to have no influence over the formation of the solid.

Structural Insights of Three 2,4-Disubstituted Dihydropyrimidine-5-carbonitriles as Potential Dihydrofolate Reductase Inhibitors.

In this report, we describe the structural characterization of three 2,4-disubstituted-dihydropyrimidine-5-carbonitrile derivatives, namely 2-{[(4-nitrophenyl)methyl]sulfanyl}-6-oxo-4-propyl-1,6-dihydropyrimidine-5-carbonitrile , 4-(2-methylpropyl)-2-{[(4-nitrophenyl)methyl]sulfanyl}-6-oxo-1,6-dihydropyrimidine-5-carbonitrile , and 2-[(2-ethoxyethyl)sulfanyl]-6-oxo-4-phenyl-1,6-dihydropyrimidine-5-carbonitrile monohydrate . An X-ray diffraction analysis revealed that these compounds were crystallized in the centrosymmetric space groups and adopt an L-shaped conformation. One of the compounds () crystallized with a water molecule.

Supramolecular Self-Assembly Built by Weak Hydrogen, Chalcogen, and Unorthodox Nonbonded Motifs in 4-(4-Chlorophenyl)-3-[(4-fluorobenzyl)sulfanyl]-5-(thiophen-2-yl)-4-1,2,4-triazole, a Selective COX-2 Inhibitor: Insights from X-ray and Theoretical Studies.

A selective triazole-based COX-2 inhibitor, 4-(4-chlorophenyl)-3-[(4-fluorobenzyl)sulfanyl]-5-(thiophen-2-yl)-4-1,2,4-triazole, CHClFNS, has been synthesized, and its crystal structure was determined at 150 K. Single-crystal X-ray diffraction analysis revealed that the thiophene ring was disordered over two orientations. The crystal structure is stabilized by weak hydrogen and chalcogen bonds and unorthodox F···π and S···C(π) contacts.

Sol-Gel Processing of Water-Soluble Carbon Nitride Enables High-Performance Photoanodes*.

In spite of the enormous promise that polymeric carbon nitride (PCN) materials hold for various applications, the fabrication of high-quality, binder-free PCN films and electrodes has been a largely elusive goal to date. Here, we tackle this challenge by devising, for the first time, a water-based sol-gel approach that enables facile preparation of thin films based on poly(heptazine imide) (PHI), a polymer belonging to the PCN family. The sol-gel process capitalizes on the use of a water-soluble PHI precursor that allows formation of a non-covalent hydrogel.

Spiro[1,2]oxaphosphetanes of Nonstabilized and Semistabilized Phosphorus Ylide Derivatives: Synthesis and Kinetic and Computational Study of Their Thermolysis.

A series of tri- and tetrasubstituted spiro-oxaphosphetanes stabilized by -benzamide (BA) and -methyl -benzamide (MBA) ligands have been synthesized by the reaction of C,C-dilithiated phosphazenes with aldehydes and ketones. They include enantiopure products and the first example of an isolated oxaphosphetane having a phenyl substituent at C3 of the ring. Kinetic studies of their thermal decomposition showed that the process takes place irreversibly through a polar transition state (ρ = -0.

Advanced core-shell EDTA-functionalized magnetite nanoparticles for rapid and efficient magnetic solid phase extraction of heavy metals from water samples prior to the multi-element determination by ICP-OES.

A method for preconcentration and simultaneous determination of trace heavy metals in water media by core-shell superparamagnetic nanoparticles with the immobilized derivative of ethylenediaminetriacetic acid (referred to as MNPs/SiO-EDTA) is proposed. The specific layer-by-layer covering of magnetite endowed the new material with essentially increased chemical stability of MNPs including acidic media and improved the affinity toward traces of toxic metal ions. The initial and modified materials were characterized by X-ray powder diffraction, Fourier transform infrared spectroscopy, transmission and scanning electron microscopies, elemental analysis, and vibrating sample magnetometry.

Synthesis, crystal structure, and thermal properties of poly[aqua-(μ-2,5-di-carb-oxy-benzene-1,4-di-carboxyl-ato)strontium].

A coordination polymer formulated as [Sr(HBTEC)(HO)] (HBTEC = benzene-1,2,4,5-tetra-carb-oxy-lic acid, CHO), was synthesized hydro-thermally and characterized by single-crystal and powder X-ray diffraction, scanning electron microscopy and thermal analysis. Its crystal structure is made up of a zigzag inorganic chain formed by edge-sharing of [SrO] polyhedra running along [001]. Adjacent chains are connected to each other the carboxyl-ate groups of the ligand, resulting in a double-layered network extending parallel to (100).

Synthesis and crystal structure of 3-(adamantan-1-yl)-4-(2-bromo-4-fluoro-phen-yl)-1-1,2,4-triazole-5(4)-thione.

In the title compound, CHBrFNS, the 1,2,4-triazole ring is nearly planar with a maximum deviation of -0.009 (3) and 0.009 (4) Å, respectively, for the S-bound C atom and the N atom bonded to the bromo-fluoro-phenyl ring.

Impact of Co Substitution on Microstructure and Magnetic Properties of CoZnFeO Nanoparticles.

In the present work, we synthesized CoZnFeO spinel ferrite nanoparticles (x= 0, 0.1, 0.2, 0.

Magnetite nanoparticles with aminomethylenephosphonic groups: synthesis, characterization and uptake of europium(III) ions from aqueous media.

Two adsorbents with covalently bound aminomethylenephosphonic acid functions (and referred to as MNPs/AMPA and MNPs/SiO-AMPA) were synthesized from two types of amino-functionalized magnetic nanoparticles (MNPs) via Moedritzer-Irani reaction. The sorbents with anchored dopamine ligand (MNPs/dopa) or aminopropyl groups (MNPs/SiO-NH), and the MNPs/AMPA were characterized by X-ray diffraction, FTIR, transmission electron microscopy and vibrating sample magnetometry. Surface modification does not adversely impact the physical properties of the starting magnetite.

Syntheses and crystal structures of two adamantyl-substituted 1,2,4-triazole-5-thione -Mannich bases.

In the title -Mannich bases, 3-(adamantan-1-yl)-4-(4-fluoro-phen-yl)-1-[(4-phenyl-piperazin-1-yl)meth-yl]-4,5-di-hydro-1-1,2,4-triazole-5-thione (CHFNS) (I), and 3-(adamantan-1-yl)-4-(4-fluoro-phen-yl)-1-{[4-(2-meth-oxyphen-yl)piperazin-1-yl]-meth-yl}-4,5-di-hydro-1-1,2,4-triazole-5-thione (CHFNOS) (II), fluoro-phenyl, adamantane and piperazine moieties are linked to a planar triazole ring. There is an additional phenyl ring on the piperazine ring in (I) and a meth-oxy-phenyl ring in (II). In compound (I), the fluoro-phenyl and phenyl rings are inclined to the triazole ring by 86.

Half-sandwich iron(ii) complexes with protic acyclic diaminocarbene ligands: synthesis, deprotonation and metalation reactions.

A variety of half-sandwich iron(ii) complexes with diprotic acyclic diaminocarbene ligands (pADCs) have been obtained by reaction of the cationic complexes [Fe(Cp)(CO)(CNR)] and [Fe(Cp)(CO)(CNR)] with methylamine, and their acid-base behaviour was studied, revealing an easy reversible deprotonation reaction of both N-H moieties of the carbene ligands. The deprotonation process is frequently followed by a nucleophilic attack of the nitrogen atom on a vicinal carbonyl or isocyanide ligand, affording the corresponding metallacycles. Metalation of one or two N-H groups of the pADC ligands can be accomplished by reaction of the carbene complexes with either [AuCl(PPh)] or [Ru(p-cym)Cl] in the presence of KOH or LiHMDS as deprotonating agents.