Optimizing Enantiomeric Resolution of Chiral Triazoles in Supercritical Fluid Chromatography.

Chirality plays a crucial role in the pharmacological activity of triazoles, a key scaffold in antifungal agents and various therapeutic applications. This study focuses on optimizing the enantiomeric resolution of chiral triazoles using supercritical fluid chromatography (SFC) and 10 different columns, either immobilized or coated, chlorinated or nonchlorinated, cellulose or amylose-based chiral stationary phases (CSPs). Four novel triazoles and two marketed ones (tebuconazole and hexaconazole) were separated to determine optimal resolution conditions.

Crystal structure of bis-{5-(4-chloro-phen-yl)-3-[6-(1-pyrazol-1-yl)pyridin-2-yl]-1-1,2,4-triazol-1-ido}nickel(II) methanol disolvate.

The unit cell of the title compound, [Ni(CHClN)]·2CHOH, consists of a neutral complex and two methanol mol-ecules. In the complex, the two tridentate 2-(3-(4-chloro-phen-yl)-1-1,2,4-triazol-5-yl)-6-(1-pyrazol-1-yl)pyridine ligands coordinate to the central Ni ion through the N atoms of the pyrazole, pyridine and triazole groups, forming a pseudo-octa-hedral coordination sphere. Neighbouring tapered mol-ecules are linked through weak C-H(pz)⋯π(ph) inter-actions into monoperiodic chains, which are further linked through weak C-H⋯N/C inter-actions into diperiodic layers.

Solution equilibrium and redox properties of metal complexes with 2-formylpyridine guanylhydrazone derivatives: Effect of morpholine and piperazine substitutions.

Schiff bases derived from aminoguanidine are extensively investigated for their structural versatility. The tridentate 2-formylpyridine guanylhydrazones act as analogues of 2-formyl or 2-acetylpyridine thiosemicarbazones, where the thioamide unit is replaced by the guanidyl group. Six derivatives of 2-formylpyridine guanylhydrazone were synthesized and their proton dissociation and complex formation processes with Cu(II), Fe(II) and Fe(III) ions were studied using pH-potentiometry, UV-visible, NMR and electron paramagnetic resonance spectroscopic methods.

Synthesis of Antimicrobial Norlabdane Compounds with Rearranged Cycle B and Molecular Docking Studies.

The synthesis of tetra- and pentanorlabdane compounds with rearranged cycle B based on commercially available (+)-sclareolide is reported. Desired compounds were prepared from intermediate ketones via Baeyer-Villiger oxidation. The structures of synthesized compounds were confirmed by spectral IR, 1D (H, C, and DEPT), and 2D (H-COSY, H,C-HSQC, H,C-HMBC, H,N-HMBC, NOESY) NMR analyses, mass-spectrometry and single crystal X-rays diffraction.

Fine-tuning of optical band gap in mixed halide aziridinium lead perovskites.

Hybrid halide perovskites form a promising class of light-absorbing materials. Among the numerous 3D semiconducting perovskites, there is a group of emerging aziridinium-based hybrids that are considered to be prospective materials for optoelectronic applications. In this work, we report the mixed halide aziridinium perovskites of (AzrH)PbBrxI3-x series (AzrH = aziridinium).

Structural and spectroscopic insights into the performance of KTb(PO) green phosphor.

A narrow-band green emitting KTb(PO) phosphor has been synthesized by a novel single-crystal growth approach involving the application of an inert flux. Its structural and spectroscopic peculiarities have been systematically studied by means of single-crystal X-ray diffraction, scanning electron microscopy, energy-dispersive X-ray spectroscopy analysis, and diffuse reflectance, infrared and photoluminescence spectroscopy. The layered framework of the title compound is organized by linking together slightly distorted phosphate tetrahedra with non-condensed TbO polyhedra into [Tb(PO)] sheets interconnected by potassium cations.

Crystal structure of polymeric bis-(3-amino-1-pyrazole)-cadmium diiodide.

The reaction of cadmium iodide with 3-amino-pyrazole (3-apz) in ethano-lic solution leads to tautomerization of the ligand and the formation of crystals of the title compound, -poly[[di-iodido-cadmium(II)]-bis-(μ-3-amino-1-pyrazole)-κ : ;κ : ], [CdI(CHN)] or [CdI(3-apz)] . Its asymmetric unit consists of a half of a Cd cation, an iodide anion and a 3-apz mol-ecule. The Cd cations are coordinated by two iodide anions and two 3-apz ligands, generating -CdNI octa-hedra, which are linked into chains by pairs of the bridging ligands.

Steroidal 21-imidazolium salt derivatives: Synthesis and anticancer activity.

Nitrogen-containing steroids are known as prostate cancer therapeutics. In this work, a series of pregnane derivatives bearing an imidazolium moiety were synthesized using Δ-20-ketones as starting material. An improved approach for the construction of the 20-keto-21-heterocycle-substituted fragment involved the rearrangement of 16,17-epoxides with HCl, followed by reaction of the formed α-chloroketone with 1-substituted imidazoles.

Crystal structure and Hirshfeld surface analysis of 2-bromo-ethyl-ammonium bromide - a possible side product upon synthesis of hybrid perovskites.

This study presents the synthesis, characterization and Hirshfeld surface analysis of a small organic ammonium salt, CHBrN·Br. Small cations like the one in the title compound are considered promising components of hybrid perovskites, crucial for optoelectronic and photovoltaic applications. While the incorporation of this organic cation into various hybrid perovskite structures has been explored, its halide salt counterpart remains largely uninvestigated.

Octa-kis(di-butyl-ammonium) deca-molybdate(VI).

In the title salt, (CHN)[MoO], the [MoO] polyanion is located about an inversion centre and can be considered as a -type octa-molybdate anion to which two additional MoO tetra-hedra are linked common corners. The [MoO] polyanions are packed in rows extending parallel to [001] and are connected to the di-butyl-ammonium counter-cations through N-H⋯O hydrogen-bonding inter-actions.

New cyanido-bridged iron(II) spin crossover coordination polymers with an unusual ladder-like topology: an alternative to Hofmann clathrates.

Two new cyanido-bridged {FeM} double chains were obtained by reacting cyanido anions [M(CN)] with complex cations [Fe(tptz)] (preformed by mixing a hydrated tetrafluoroborate salt of iron(II) and a tptz ligand, tptz = 2,4,6-tri(2-pyridyl)-1,3,5-triazine) having the general formula [Fe(tptz)M(CN)]·2HO·CHCN, where M = Pd (1) or Pt (2). Additionally, two molecular complexes formulated as [Fe(tptz)][M(CN)]·4.25HO, where M = Pd (3) or Pt (4), were subsequently obtained from the same reaction, as secondary products.

New 1H-1,2,4-Triazolyl Derivatives as Antimicrobial Agents.

New 1H-1,2,4-triazolyl derivatives were synthesized, and six of them were selected based on docking prediction for the investigation of their antimicrobial activity against five bacterial and eight fungal strains. All compounds demonstrated antibacterial activity with MIC lower than that of the ampicillin and chloramphenicol. In general, the most sensitive bacteria appeared to be P.

New Library of Iodo-Quinoline Derivatives Obtained by an Alternative Synthetic Pathway and Their Antimicrobial Activity.

6-Iodo-substituted carboxy-quinolines were obtained using a one-pot, three-component method with trifluoroacetic acid as a catalyst under acidic conditions. Iodo-aniline, pyruvic acid and 22 phenyl-substituted aldehydes (we varied the type and number of radicals) or O-heterocycles, resulting in different electronic effects, were the starting components. This approach offers advantages such as rapid response times, cost-effective catalysts, high product yields and efficient purification procedures.

Crystal structure of polymeric bis-(3-amino-1-pyrazole)-cadmium dibromide.

The reaction of cadmium bromide tetra-hydrate with 3-amino-pyrazole (3-apz) in ethano-lic solution leads to tautomerization of the ligand and the formation of crystals of the title compound, -poly[[di-bromido-cadmium(II)]-bis-(μ-3-amino-1-pyrazole)-κ : ;κ : ], [CdBr(CHN)] or [CdBr(3-apz)]. Its asymmetric unit consists of a half of a Cd cation, a bromide anion and a 3-apz mol-ecule. The Cd cations are coordinated by two bromide anions and two 3-apz ligands, generating -CdNBr octa-hedra, which are linked into chains by pairs of the bridging ligands.

Crystal structure and Hirshfeld-surface analysis of di-aqua-bis-(5-methyl-1-1,2,4-triazole-3-carboxyl-ato)copper(II).

The title compound, [Cu(H)(HO)] or [Cu(CHNO)(HO)], is a mononuclear octa-hedral Cu complex based on 5-methyl-1-1,2,4-triazole-3-carb-oxy-lic acid (H ). [Cu(H)(HO)] was synthesized by reaction of H with copper(II) nitrate hexa-hydrate (2:1 stoichiometric ratio) in water under ambient conditions to produce clear light-blue crystals. The central Cu atom exhibits an NO coordination environment in an elongated octa-hedral geometry provided by two bidentate H anions in the equatorial plane and two water mol-ecules in the axial positions.

Crystal structure of a water oxidation catalyst solvate with composition (NH)[Fe(-6H)]·3CHCOOH ( = clathrochelate ligand).

The synthetic availability of mol-ecular water oxidation catalysts containing high-valent ions of 3 metals in the active site is a prerequisite to enabling photo- and electrochemical water splitting on a large scale. Herein, the synthesis and crystal structure of di-ammonium {μ-1,3,4,7,8,10,12,13,16,17,19,22-dodeca-aza-tetra-cyclo-[8.8.

Phase Transitions, Dielectric Response, and Nonlinear Optical Properties of Aziridinium Lead Halide Perovskites.

Hybrid organic-inorganic lead halide perovskites are promising candidates for next-generation solar cells, light-emitting diodes, photodetectors, and lasers. The structural, dynamic, and phase-transition properties play a key role in the performance of these materials. In this work, we use a multitechnique experimental (thermal, X-ray diffraction, Raman scattering, dielectric, nonlinear optical) and theoretical (machine-learning force field) approach to map the phase diagrams and obtain information on molecular dynamics and mechanism of the structural phase transitions in novel 3D AZRPbX perovskites (AZR = aziridinium; X = Cl, Br, I).

Crystal structure of bis-(3-carb-oxy-1-methyl-pyrid-inium) octa-bromide.

The crystal structure of the title salt, bis-(3-carb-oxy-1-methyl-pyridinium) octa-bromide, 2CHNO ·Br , consists of 3-carb-oxy-1-methyl-pyridinium (-methyl-nicotinic acid) cations, which are stacked between relatively rare [Br] anions. The polybromide [Br] anion has point group symmetry and can be described as being composed of two [Br] anions connected with a Br mol-ecule in a -shaped manner. Contacts between neighboring octa-bromide anions ensure the creation of pseudo-polymeric chains propagating along [111].

Crystal structure and Hirshfeld surface analysis of poly[[tetra-aqua-(μ-1,3,4,7,8,10,12,13,16,17,19,22-dodeca-aza-tetra-cyclo-[8.8.4.1.1]tetra-cosane-5,6,14,15,20,21-hexaonato)iron(IV)dilithium] tetra-hydrate].

The title compound, [FeLi(CHNO)(HO)]·4HO, consists of iron complex anions, lithium cations and water mol-ecules. The complex anion shows a clathrochelate topology. The coordination geometry of the Fe centre is inter-mediate between a trigonal prism and a trigonal anti-prism.

Carbon dioxide capture from air leading to bis-[-(5-methyl-1-pyrazol-3-yl-κ)carbamato-κ]copper(II) tetra-hydrate.

A mononuclear square-planar Cu complex of (5-methyl-1-pyrazol-3-yl)carbamate, [Cu(CHNO)]·4HO, was synthesized using a one-pot reaction from 5-methyl-3-pyrazolamine and copper(II) acetate in water under ambient conditions. The adsorption of carbon dioxide from air was facilitated by the addition of di-ethano-lamine to the reaction mixture. While di-ethano-lamine is not a component of the final product, it plays a pivotal role in the reaction by creating an alkaline environment, thereby enabling the adsorption of atmos-pheric carbon dioxide.

Novel Strigolactone Mimics That Modulate Photosynthesis and Biomass Accumulation in .

In terrestrial plants, strigolactones act as multifunctional endo- and exo-signals. On microalgae, the strigolactones determine akin effects: induce symbiosis formation with fungi and bacteria and enhance photosynthesis efficiency and accumulation of biomass. This work aims to synthesize and identify strigolactone mimics that promote photosynthesis and biomass accumulation in microalgae with biotechnological potential.

Crystal structure of bis-{3-(3,4-di-meth-oxy-phen-yl)-5-[6-(pyrazol-1-yl)pyridin-2-yl]-1,2,4-triazol-3-ato}iron(II)-methanol-chloro-form (1/2/2).

The unit cell of the title compound, [Fe(CHNO)]·2CHOH·2CHCl, consists of a charge-neutral complex mol-ecule, two methanol and two chloro-form mol-ecules. In the complex, the two tridentate 2-(5-(3,4-di-meth-oxy-phen-yl)-1,2,4-triazol-3-yl)-6-(pyrazol-1-yl)pyridine ligands coordinate to the central Fe ion through the N atoms of the pyrazole, pyridine and triazole groups, forming a pseudo-octa-hedral coordination sphere. Neighbouring tapered mol-ecules are linked through weak C-H(pz)⋯π(ph) inter-actions into one-dimensional chains, which are joined into two-dimensional layers through weak C-H⋯N/C/O inter-actions.