Synthesis, Crystal Structures, Hirshfeld Surface Analysis, Computational Investigations, Thermal Properties, and Electrochemical Analysis of Two New Cu(II) and Co(II) Coordination Polymers with the Ligand 5-Methyl-1-(pyridine-4-yl-methyl)-1H-1,2,3-triazole-4-carboxylate.

Two new Cu(II) (CP1) and Co(II) (CP2) coordination polymers (CPs) with the triazole ligand 5-methyl-1-(pyridin-4-yl-methyl)-1H-1,2,3-triazole-4-carboxylate (L1) have been synthesized and structurally characterized by SCXRD (Single Crystal X-Ray Difraccion), PXRD (Power X-Ray Difracction), FT-IR (Fourier Transform Infrared), TG (Theermo Gravimetric), and electrochemical techniques. Both CPs were obtained at the water/n-butanol interface by reacting nitrate salts of each metal with the NaL1 ligand. SCXRD analysis revealed that CP1 (Coordination Polymer 1) and CP2 (Coordination Polymer 2) crystallize in the monoclinic space groups C2/c (No.

High Performance of MnO Electrodes for Hydrogen Evolution Using Natural Bischofite Salt from Atacama Desert: A Novel Application for Solar Saline Water Splitting.

Solar saline water splitting is a promising approach to sustainable hydrogen production, harnessing abundant solar energy and the availability of brine resources, especially in the Atacama Desert. Bischofite salt (MgCl·6HO) has garnered significant attention due to its wide range of industrial applications. Efficient hydrogen production in arid or hyper arid locations using bischofite solutions is a novel and revolutionary idea.

Naphthyl-functionalized acetamide derivatives: Promising agents for cholinesterase inhibition and antioxidant therapy in Alzheimer's disease.

This study presents the synthesis and characterization of a series of 13 novel acetamides. These were subjected to Ellman's assay to determine the efficacy of the AChE and BChE inhibitors. Finally, we report their antioxidant activity as an alternative approach for the search for drugs to treat AD.

Nonlinear optical and spectroscopic properties, thermal analysis, and hemolytic capacity evaluation of quinoline-1,3-benzodioxole chalcone.

This article describes the synthesis, characterization (H NMR, C NMR, FT-IR, HRMS and XRD), UV-Vis absorption and fluorescence spectra, theoretical analysis, evaluation of nonlinear optical properties (NLO), thermal analysis and determination of the hemolytic capacity of the compound ()--(4-(3-(benzo[][1,3]dioxol-5-yl)acryloyl)phenyl)quinoline-3-carboxamide (5). Radiological findings showed that compound 5 crystallized in space group 2. Furthermore, theoretical DFT studies performed with the B3LYP and M062X functionals showed good agreement with the experimental results and provided valuable information on the molecular and electronic structure, reactivity, polarizability, and kinematic stability of the compound.

Crystal structure, quantum chemical insights, and molecular docking studies of aryl-2-(-) acetamide compounds: potential inhibitors for neurodegenerative enzymes.

The increase in and concern about neurodegenerative diseases continue to grow in an increasingly long-lived world population. Therefore, the search for new drugs continues to be a priority for medicinal chemistry. We present here the synthesis of a series of compounds with acetamide nuclei.

Crystal structure and Hirshfeld surface analysis of (2)-3-oxo--phenyl-2-[(1-pyrrol-2-yl)methylidene]butanamide monohydrate.

In the title compound, CHNO·HO, the 1-pyrrole ring makes a dihedral angle of 59.95 (13)° with the phenyl ring. In the crystal, the mol-ecules are connected by C-H⋯O hydrogen bonds into layers parallel to the (020) plane, while two mol-ecules are connected to the water mol-ecule by two N-H⋯O hydrogen bonds and one mol-ecule by an O-H⋯O hydrogen bond.

Novel Hydrophobic Functionalized UiO-66 Series: Synthesis, Characterization, and Evaluation of Their Structural and Physical-Chemical Properties.

A novel set of four functionalized hydrophobic UiO-66-NHR series were synthesized through postsynthetic procedures, utilizing various benzoyl chlorides and UiO-66-NH as starting materials. This synthesis method was carried out by employing p- (1) and o-toluoyl (2), as well as 2- (3) and 4-fluorobenzoyl (4) substituents. The analysis of the resulting compounds was performed using conventional spectroscopic methods such as FT-IR and H NMR to quantify the conversion rate into amide.

Enhancing c-Si Solar Cell Efficiency in the UV Region: Photophysical Insights into the Use of Eu Complexes for Down-Shifting Layer Applications.

[Eu(DPIQC)] (where DPIQC = 3-(diphenyl phosphoryl)-1-isoquinolinecarboxylate), a luminescent europium complex with antenna ligands, has been carefully embedded within a polyvinyl butyral (PVB) matrix and the resulting material was used to prepare films used as luminescent down-shifting layers (LDSLs) for crystalline Si-based solar cells. The films were characterized using photoluminescence spectroscopy, atomic force spectroscopy (AFM), UV-Vis spectroscopy, and fluorescence microscopy. The AFM analysis shows films with low surface roughness, while fluorescence microscopy revealed that the Eu complex embedded in PVB assumed a spheroidal configuration, a morphology especially beneficial for optical applications.

First-Principles Calculations of Magnetite (FeO) above the Verwey Temperature by Using Self-Consistent DFT + + .

In this report, we have used the DFT + + approach, an extension of the DFT + approach that takes into account both on-site and intersite interactions, to simulate structural, magnetic, and electronic properties together with the Fe and O K-edge XAS spectra of FeO above the Verwey temperature (). Moreover, we compared the simulated XAS spectra with experimental XAS data. We examined both orthogonalized and nonorthogonalized atomic orbital projectors and compared DFT + + to DFT, DFT + , and HSE as a hybrid functional.

Comprehensive analysis of crystal structure, spectroscopic properties, quantum chemical insights, and molecular docking studies of two pyrazolopyridine compounds: potential anticancer agents.

In this study, two pyrazolo[3,4-]pyridine derivatives (4a and 4b) were grown using a slow evaporation solution growth technique and characterized by FT-IR, HRMS, H/C NMR spectroscopy, and X-ray crystallography. The 4a and 4b structures crystallized in monoclinic and triclinic systems with space groups 2/ and 1̄, respectively. Theoretical calculations were performed at the DFT/B3LYP level for the optimized geometries.

Crystal structure and Hirshfeld surface analysis of 1-(2-amino-4-methyl-1,3-thia-zol-5-yl)ethan-1-one.

In the title compound, CHNOS, all atoms except for the methyl H atoms are coplanar, with a maximum deviation of 0.026 (4) Å. In the crystal, pairs of mol-ecules are linked by N-H⋯N hydrogen bonds, forming (8) ring motifs.

Synthesis, Characterization, and Photoelectric and Electrochemical Behavior of (CHNH)ZnCoBr Perovskites.

We report the synthesis, characterization, and photoelectric and electrochemical properties of (CHNH)ZnCoBr ( = 0.0, 0.3, 0.

Metal Recovery from Natural Saline Brines with an Electrochemical Ion Pumping Method Using Hexacyanoferrate Materials as Electrodes.

The electrochemical ion pumping device is a promising alternative for the development of the industry of recovering metals from natural sources-such as seawater, geothermal water, well brine, or reverse osmosis brine-using electrochemical systems, which is considered a non-evaporative process. This technology is potentially used for metals like Li, Cu, Ca, Mg, Na, K, Sr, and others that are mostly obtained from natural brine sources through a combination of pumping, solar evaporation, and solvent extraction steps. As the future demand for metals for the electronic industry increases, new forms of marine mining processing alternatives are being implemented.

Crystal structure and Hirshfeld surface analysis of 2-amino-5-{(1)-1-[(carbamo-thioyl-amino)-imino]eth-yl}-4-methyl-1,3-thia-zol-3-ium chloride monohydrate.

In the hydrated title salt, CHNS ·Cl·HO, the asymmetric unit comprises one 2-amino-5-{(1)-1-[(carbamo-thioyl-amino)-imino]-eth-yl}-4-methyl-1,3-thia-zol-3-ium cation, one chloride anion and one water mol-ecule of crystallization. The cation is nearly flat (r.m.

The Methylene Spacer Matters: The Structural and Luminescent Effects of Positional Isomerism of n-Methylpyridyltriazole Carboxylate Semi-Rigid Ligands in the Structure of Zn(II) Based Coordination Polymers.

Two Zn(II) coordination polymers (CPs) based on n-methylpyridyltriazole carboxylate semi-rigid organic ligands (n-MPTC), with = () and (), have been prepared at the water n-butanol interphase by reacting Zn(NO)·4HO with Na and Na. This allows us to systematically investigate the influence of the isomeric positional effect on their structures. The organic ligands were obtained by saponification from their respective ester precursors ethyl-5-methyl-1-(pyridin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxylate () and ethyl-5-methyl-1-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxylate (), resulting in their corresponding sodium salt forms, 3-MPTC, and 4-MPTC.

Piperonal chalcone derivative incorporating the pyrazolo[3,4-]pyridine moiety; crystal structure, spectroscopic characterization and quantum chemical investigations.

A single crystal of a piperonal chalcone derivative was obtained, fully characterized, and crystallized by a slow evaporation technique. The synthesized compound was characterized by UV-Visible, FT-IR, HRMS, H NMR, and C NMR spectroscopic studies and X-ray crystallography, revealing that the crystal belongs to a triclinic crystal system with a 1̄ space group, = 2. In the present work, we focus on molecular modeling studies such as Hirshfeld surface analysis, energy framework calculations, frontier molecular orbital analysis, natural bond orbital analysis, and NLO properties of a π-conjugate system combining the chalcone and the pyrazole[3,4-]pyridine scaffolds to describe the in-depth structural analysis thereof.

Insect Antifeedant Benzofurans from Species.

In this work, we have studied the benzofurans of (aerial parts and transformed roots), (aerial parts and transformed roots), (aerial parts), and (aerial parts and roots). This work has permitted the isolation of the new benzofurans 10-ethoxy-11-hydroxy-10,11-dihydroeuparin (), (-)-eupachinin A ethyl ether (), 11,15-didehydro-eupachinin A (), 10,12-dihydroxy-11-angelyloxy-10,11-dihydroeuparin (), 2,4-dihydroxy-5-formyl-acetophenone () isolated for the first time as a natural product, 11-angelyloxy-10,11-dihydroeuparin (), and 12-angelyloxyeuparone (), along with several known ones (-). In addition, the incubation of the abundant component, 6-hydroxytremetone (), with the fungus has been studied.

Phonon Structure, Infra-Red and Raman Spectra of LiMnO by First-Principles Calculations.

The layer-structured monoclinic LiMnO is a key material, mainly due to its role in Li-ion batteries and as a precursor for adsorbent used in lithium recovery from aqueous solutions. In the present work, we used first-principles calculations based on density functional theory (DFT) to study the crystal structure, optical phonon frequencies, infra-red (IR), and Raman active modes and compared the results with experimental data. First, LiMnO powder was synthesized by the hydrothermal method and successively characterized by XRD, TEM, FTIR, and Raman spectroscopy.

Phenoxy- and Phenylamino-Heterocyclic Quinones: Synthesis and Preliminary Anti-Pancreatic Cancer Activity.

The successful application of fragment-based drug discovery strategy for the efficient synthesis of phenoxy- or phenylamino-2-phenyl-benzofuran, -benzoxazole and -benzothiazole quinones is described. Interestingly, in the final step of the synthesis of the target compounds, unusual results were observed on the regiochemistry of the reaction of bromoquinones with phenol and aniline. A theoretical study was carried out for better understanding the factors that control the regiochemistry of these reactions.

Hydrothermal control of the lithium-rich LiMnO phase in lithium manganese oxide nanocomposites and their application as precursors for lithium adsorbents.

Lithium manganese oxides (LMOs) are key materials due to their role in Li-ion batteries and lithium recovery from aqueous lithium resources. In the present work, we investigated the effect of the crystallization temperature on the formation by hydrothermal synthesis of LMO nanocomposites with high Li/Mn ratios. It is demonstrated that LMOs with a high Li/Mn ratio can be formed by systematically favoring the lithium-rich layered monoclinic phase (LiMnO) in a mixture of monoclinic and spinel crystalline phases.

Crystallization Induced Enhanced Emission in Two New Zn(II) and Cd(II) Supramolecular Coordination Complexes with the 1-(3,4-Dimethylphenyl)-5-Methyl-1-1,2,3-Triazole-4-Carboxylate Ligand.

Two new metal supramolecular metal-organic frameworks (SMOFs) with general formula [ML(HO)] (M = Zn, Cd) have been synthetized using the sodium salt of the anionic 1-(3,4-dimethylphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylate ligand (NaL). Both SMOFs have been structurally characterized by single-crystal X-ray diffraction analysis and IR spectroscopy. The compounds are isostructural and form supramolecular aggregates via hydrogen bonds with the presence of less common dihydrogen bonds.

Structure and Properties of (CHNH)TlCl: A Thallium-Based Hybrid Perovskite-Like Compound.

The new compound (CHNH)TlCl was synthesized and fully characterized. X-ray photoelectron spectroscopy and Raman spectroscopy are consistent with the crystal structure solved by single-crystal X-ray diffraction. This compound is a semiconductor with a measured band gap of = 2.

Crystal Structure and Hirshfeld Surface Analysis of Acetoacetanilide Based Reaction Products.

We report an unprecedented multicomponent reaction of acetoacetanilide with malononitrile leading to a structurally novel bicyclic product (9) in a high yield. The structure has been confirmed by X-ray crystallography and comparative Hirshfeld surface analysis of 5-cyano-2-hydroxy-2-methyl--phenyl-4-(yridine-4-yl)-6-(thiophen-2-yl)-3,4-dihydro-2-pyran-3-carboxamide , 5-cyano-2-hydroxy-2-methyl-6-oxo--phenyl-4-(thiophen-2-yl)piperidine-3-carboxamide and 2-(8-amino-7,8a-dicyano-1-imino-4a-methyl-3-oxo-2-phenyl-1,3,4,4a,5,8a-hexahydroisoquinolin-6(2)-ylidene)--phenylacetamide .