(1-Benzo-diazol-2-ylmeth-yl)di-ethyl-amine.

In the crystal of the title compound, CHN, the mol-ecules are linked by N-H⋯N hydrogen bonds, generating a (4) chain extending along the -axis direction. One of the ethyl groups is disordered over two sets of sites with a refined occupancy ratio of 0.582 (15):0.

Electrochemical Conversion of Biomass-Derived 5-Hydroxymethylfurfural into 2,5-Furandicarboxylic Acid by Time-Controlled Aerosol-Assisted Chemical Vapor Deposited FeNi Catalyst.

The conversion of 5-hydroxymethylfurfural (HMF) into valuable chemicals, such as 2,5-furandicarboxylic acid (FDCA), is pivotal for sustainable chemical production, offering a renewable pathway to biodegradable plastics and high-value organic compounds. This pioneering study explores the synthesis of FeNi nanostructures via aerosol-assisted chemical vapor deposition (AACVD) for the electrochemical oxidation of HMF to FDCA. By adjusting the deposition time, we developed two distinct nanostructures: FeNi-40, which features nanowires with spherical terminations, and FeNi-80, which features aggregated spherical structures.

Synthesis of dimeric 1,2-benzothiazine 1,1-dioxide scaffolds: molecular structures, Hirshfeld surface analysis, DFT and enzyme inhibition studies.

1,2-Benzothiazines are bioactive compounds with diverse pharmacological properties. We report here the synthesis of a series of dimers containing 1,2-benzothiazine scaffolds as potential pharmacophores. The characterization of compounds was done using analytical techniques such as FT-IR, H NMR, and elemental analyses.

Exploring Nanomaterials for Hydrogen Storage: Advances, Challenges, and Perspectives.

Hydrogen energy heralded for its environmentally friendly, renewable, efficient, and cost-effective attributes, stands poised as the primary alternative to fossil fuels in the future. Despite its great potential, the low volumetric density presents a formidable challenge in hydrogen storage. Addressing this challenge necessitates exploring effective storage techniques for a sustainable hydrogen economy.

A synthetic approach towards drug modification: 2-hydroxy-1-naphthaldehyde based imine-zwitterion preparation, single-crystal study, Hirshfeld surface analysis, and computational investigation.

The current work is about the modification of primary amine functionalized drugs, pyrimethamine and 4-amino--(2,3-dihydrothiazol-2-yl)benzenesulfonamide, condensation reaction with 2-hydroxy-1-naphthaldehyde to produce new organic zwitterionic compounds ()-1-(((4-(-(2,3-dihydrothiazol-2-yl)sulfamoyl)phenyl)iminio)methyl)naphthalen-2-olate (DSPIN) and ()-1-(((4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl)iminio)methyl)naphthalen-2-olate (ACPIN) in methanol as a solvent. The crystal structures of both compounds were confirmed to be imine-based zwitterionic products single-crystal X-ray diffraction (SC-XRD) analysis which indicated that the stabilization of both crystalline compounds is achieved various noncovalent interactions. The supramolecular assembly in terms of noncovalent interactions was explored by the Hirshfeld surface analysis.

Benzimidazolium quaternary ammonium salts: synthesis, single crystal and Hirshfeld surface exploration supported by theoretical analysis.

Owing to the broad applications of quaternary ammonium salts (QAS), we present the synthesis of benzimidazolium-based analogues with variation in the alkyl and alkoxy group at N-1 and N-3 positions. All the compounds were characterized by spectroscopic techniques and found stable to air and moisture both in the solid and solution state. Moreover, molecular structures were established through single-crystal X-ray diffraction studies.

Synthesis, Characterizations, Hirshfeld Surface Analysis, DFT, and NLO Study of a Schiff Base Derived from Trifluoromethyl Amine.

We synthesized an imine-based (Schiff base) crystalline organic chromophore, i.e., ()-2-ethoxy-6-(((3-(trifluoromethyl)phenyl)imino)methyl)phenol (), and explored its nonlinear optical (NLO) properties.

Solvothermal synthesis of VO nanoparticles with locally patched VO surface layer and their morphology-dependent catalytic properties for the oxidation of alcohols.

Vanadium oxides are promising oxidation catalysts because of their rich redox chemistry. We report the synthesis of VO nanocrystals with VO(B) crystal structure. By varying the mixing ratio of the components of a binary ethanol/water mixture, different VO nanocrystal morphologies (nanorods, -urchins, and -sheets) could be made selectively in pure form.

Preliminary anticancer evaluation of new Pd(II) complexes bearing NNO donor ligands.

In this study we presented a novel series of NNO tridentate ligands generating imino, amido and oxo donor pocket for Pd(II) coordination. All the compounds were meticulously characterized by elemental analysis and advanced spectroscopic techniques, including FTIR, proton and carbon NMR. The synthesized compounds underwent rigorous evaluation for their potential as anti-cancer agents, utilizing the aggressive breast cancer cell lines MDA-MB (ATCC) and MCF-7 as a crucial model for assessing growth inhibition in cancer cells.

Polymorphs of Substituted -Toluenesulfonanilide: Synthesis, Single-Crystal Analysis, Hirshfeld Surface Exploration, and Theoretical Investigation.

Polymorphism is an exciting feature of chemical systems where a compound can exist in different crystal forms. The present investigation is focused on the two polymorphic forms, triclinic () and monoclinic (), of ethyl 3-iodo-4-((4-methylphenyl)sulfonamido)benzoate prepared from ethyl 4-amino-3-iodobenzoate. The prepared polymorphs were unambiguously confirmed by single-crystal X-ray diffraction (SC-XRD) analysis.

Synthesis and Antioxidant Studies of 2,4-Dioxothiazolidine-5-acetic Acid Based Organic Salts: SC-XRD and DFT Approach.

In the current study, two organic salts ( and ) are synthesized, and then crystalline structures are characterized by FTIR, UV spectroscopy, and X-ray crystallographic studies. The organic salts and are optimized at the M06/6-311G(,)level of theory and further utilized for analysis of natural bond orbitals (NBOs), natural population, frontier molecular orbitals (FMOs), and global reactivity parameters, which confirmed the stability of the studied compounds and charge transfer phenomenon in the studied compounds. The studies further revealed that and are more stable than .

Development of Membranes and Separators to Inhibit Cross-Shuttling of Sulfur in Polysulfide-Based Redox Flow Batteries: A Review.

The global rapid transition from fossil fuels to renewable energy resources necessitates the implementation of long-duration energy storage technologies owing to the intermittent nature of renewable energy sources. Therefore, the deployment of grid-scale energy storage systems is inevitable. Sulfur-based batteries can be exploited as excellent energy storage devices owing to their intrinsic safety, low cost of raw materials, low risk of environmental hazards, and highest theoretical capacities (gravimetric: 2600 Wh/kg and volumetric: 2800 Wh/L).

Bandgap Engineering of Melon using Highly Reduced Graphene Oxide for Enhanced Photoelectrochemical Hydrogen Evolution.

The uncondensed form of polymeric carbon nitrides (PCN), generally known as melon, is a stacked 2D structure of poly(aminoimino)heptazine. Melon is used as a photocatalyst in solar energy conversion applications, but suffers from poor photoconversion efficiency due to weak optical absorption in the visible spectrum, high activation energy, and inefficient separation of photoexcited charge carriers. Experimental and theoretical studies are reported to engineer the bandgap of melon with highly reduced graphene oxide (HRG).

Preparation, Crystal Structure, Supramolecular Assembly, and DFT Studies of Two Organic Salts Bearing Pyridine and Pyrimidine.

The effective preparation of two new pyrimidine- and pyridine-based organic crystalline salts with substituted acidic moieties (i.e., ()-4-(naphthalen-2-ylamino)-4-oxobut-2-enoic acid () and 2-hydroxy-3,5-dinitrobenzoic acid ()) using methanol as a solvent has been reported.

Evaluation of Antimicrobial, Anticholinesterase Potential of Indole Derivatives and Unexpectedly Synthesized Novel Benzodiazine: Characterization, DFT and Hirshfeld Charge Analysis.

The pharmacological effectiveness of indoles, benzoxazepines and benzodiazepines initiated our synthesis of indole fused benoxazepine/benzodiazepine heterocycles, along with enhanced biological usefulness of the fused rings. Activated indoles , and were synthesized using modified Bischler indole synthesis rearrangement. Indole was substituted with the trichloroacetyl group at the C position, yielding exclusively due to the increased nucleophilic character of C.

Therapeutic potential of 1,3,4-oxadiazoles as potential lead compounds for the treatment of Alzheimer's disease.

Monoamine oxidase and cholinesterase enzymes are important targets for the treatment of several neurological diseases especially depression, Parkinson disease and Alzheimer's. Here, we report the synthesis and testing of new 1,3,4-oxadiazole derivatives as novel inhibitors of monoamine oxidase enzymes (MAO-A and MAO-B) and cholinesterase enzymes (acetyl and butyryl cholinesterase (AChE, BChE). Compounds 4c, 4d, 4e, 4g, 4j, 4k, 4m, 4n displayed promising inhibitory effects on MAO-A (IC: 0.

Synthesis, Crystal Structure, DFT Calculations, Hirshfeld Surface Analysis and In Silico Drug-Target Profiling of ()-2-(2-(1,3-Dioxoisoindolin-2-yl)propanamido)benzoic Acid Methyl Ester.

The work here reflects synthesis, DFT studies, Hirshfeld charge analysis and crystal data exploration of pharmacologically important ()-2-(2-(1,3-dioxoisoindolin-2-yl)propanamido)benzoic acid methyl ester () to understand its properties for further chemical transformations. The methyl anthranilate () was produced by the esterification of anthranilic acid in an acidic medium. The phthaloyl-protected alanine () was rendered by the fusion of alanine with phthalic anhydride at 150 °C, followed by coupling with () furnished isoindole ().

Photoreforming of Waste Polymers for Sustainable Hydrogen Fuel and Chemicals Feedstock: Waste to Energy.

Energy from renewable resources is central to environmental sustainability. Among the renewables, sunlight-driven fuel synthesis is a sustainable and economical approach to produce vectors such as hydrogen through water splitting. The photocatalytic water splitting is limited by the water oxidation half-reaction, which is kinetically and energetically demanding and entails designer photocatalysts.

Efficient Synthesis of Imine-Carboxylic Acid Functionalized Compounds: Single Crystal, Hirshfeld Surface and Quantum Chemical Exploration.

Two aminobenzoic acid based crystalline imines ( and ) were synthesized through a condensation reaction of 4-aminobenzoic acid and substituted benzaldehydes. Single-crystal X-ray diffraction was employed for the determination of structures of prepared Schiff bases. The stability of super molecular structures of both molecules was achieved by intramolecular H-bonding accompanied by strong, as well as comparatively weak, intermolecular attractive forces.

Exploring Probenecid Derived 1,3,4-Oxadiazole-Phthalimide Hybrid as α-Amylase Inhibitor: Synthesis, Structural Investigation, and Molecular Modeling.

1,3,4-Oxadiazole moiety is a crucial pharmacophore in many biologically active compounds. In a typical synthesis, probenecid was subjected to a sequence of reactions to obtain a 1,3,4-oxadiazole-phthalimide hybrid () in high yields. The NMR (H and C) spectroscopic analysis initially confirmed the structure of .

Synthesis, antioxidant activity, antimicrobial efficacy and molecular docking studies of 4-chloro-2-(1-(4-methoxyphenyl)-4,5-diphenyl-1-imidazol-2-yl)phenol and its transition metal complexes.

Herein, a one-pot synthesis of tetra-substituted imidazole, 4-chloro-2-(1-(4-methoxyphenyl)-4,5-diphenyl-1-imidazol-2-yl)phenol (HL), is reported by the reaction of benzil, 5-bromosalicylaldehyde, ammonium acetate and anisidine. The synthesized imidazole was reacted with salts of 1 row transition metals (Co(ii), Ni(ii), Cu(ii), Mn(ii) and Zn(ii)) to obtain metal complexes. The structure of the compounds was confirmed using various spectroscopic and analytical techniques.

Synthesis, Characterization, Crystal Structures, and Supramolecular Assembly of Copper Complexes Derived from Nitroterephthalic Acid along with Hirshfeld Surface Analysis and Quantum Chemical Studies.

Two new Cu(II) carboxylate complexes, and , were prepared by treating 2-nitroterephthalic acid with CuSO·5HO at room temperature. The synthesized complexes were characterized by elemental (CHN), FT-IR, and thermogravimetric analysis. The crystal structures of both complexes were explored by single crystal X-ray diffraction analysis, which inferred that the coordination geometry is slightly distorted octahedral and square pyramidal in and , respectively.

Acid catalyzed one-pot approach towards the synthesis of curcuminoid systems: unsymmetrical diarylidene cycloalkanones, exploration of their single crystals, optical and nonlinear optical properties.

In the present study crystalline unsymmetrical diarylidene ketone derivatives BNTP and BDBC have been prepared by two sequential acid catalyzed aldol condensation reactions in a one pot manner. The crystal structures of both compounds were confirmed by single crystal X-ray diffraction analysis which revealed the presence of H-bonding interactions of type C-H⋯O, along with weak C-H⋯π and weak π⋯π stacking interactions that are involved in the crystal stabilization of both organic compounds. Hirshfeld surface analysis is carried out for the broad investigation of the intermolecular interactions in both compounds.

Molecular duplexes featuring NH···N, CH···O and CH···π interactions in solid-state self-assembly of triazine-based compounds.

Synthetic supramolecular structures constructed through the cooperative action of numerous non-covalent forces are highly desirable as models to unravel and understand the complexity of systems created in nature via self-assembly. Taking advantage of the low cost of 2,4,6-trichloro-1,3,5-triazine (cyanuric chloride) and the sequential nucleophilic substitution reactions with almost all types of nucleophiles, a series of six structurally related novel s-triazine derivatives were synthesized and structurally characterized based on their physical, spectral and crystallographic data. The solid-state structures of all the six compounds showed intriguing and unique molecular duplexes featuring NH···N, CH···O and CH···π interactions.

Synthesis, Structural, and Intriguing Electronic Properties of Symmetrical Bis-Aryl-α,β-Unsaturated Ketone Derivatives.

Three symmetrical bis-aryl--unsaturated ketone derivatives, 2,6-di(()-benzylidene)-cyclohexan-1-one (), 2,6-bis(()-4-chlorobenzylidene)cyclohexan-1-one (), and (1,1',4,4')-5,5'-(1,4-phenylene)bis(2-methyl-1-phenylpenta-1,4-dien-3-one) (), have been prepared using the aldol condensation approach toward ketones having two enolizable sites. The structures of , and have been resolved via spectrometric methods. Moreover, the crystal structure of is determined by the single-crystal X-ray diffraction (SC-XRD) technique, which revealed that the molecular assembly is stabilized by the intermolecular C-H···O bonding and C-O···π and weak T-shaped offset π···π stacking interactions.