Interaction between Uranyl Cations and Layered Double Hydroxide Nanoparticles: Implications for Nuclear Wastewater Management.

Effective uranium (U) capture is required for the remediation of contaminated solutes associated with the nuclear fuel cycle, including fuel reprocessing effluents, decommissioning, or nuclear accident cleanup. Here, interactions between uranyl cations (UO ) and a Mg-Al layered double hydroxide (LDH) were investigated using two types of uranyl-bearing LDH colloids. The first (ULDH) was synthesized by coprecipitation with 10% of Mg substituted by UO .

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.

CO-Based Encapsulation of Rutin-Rich Extracts from Black Elderberry Waste Using Advanced PGSS Process.

For the first time, rutin-rich extracts from black elderberry waste (BEW) were encapsulated using the particles from gas-saturated solutions (PGSS) method to improve the preservation of rutin. The extracts used in this study were obtained using five different extraction techniques under optimal conditions, as follows: conventional solid-liquid extraction (SLE) and four non-conventional techniques-ultrasound-assisted extraction (UAE), microwave-assisted extraction (MAE), enhanced solvent extraction (ESE), and supercritical CO pretreatment-followed by ESE (SFE-CO + ESE). The PGSS process of the obtained extracts was performed using two amphiphilic carriers, glycerol monostearate (GlyMS) and gelucire (Gel), in a mass ratio of 1:6, in favor of the carrier.

Organometallic Half-Sandwich Complexes of 8-Hydroxyquinoline-Derived Mannich Bases with Enhanced Solubility: Targeting Multidrug Resistant Cancer.

Drug resistance is a major obstacle in cancer treatment. Herein, four novel organometallic complexes, with the general formula [Ru(η--cymene)(HL)Cl]Cl and [Rh(η-CMe)(HL)Cl]Cl, were developed to target multidrug-resistant (MDR) cancer cells, where HL denotes 8-hydroxyquinoline-derived Mannich bases (HQCl-pyr and HQCl-pip). The aim of the complexation was to obtain compounds with improved drug-like properties.

Hexagonal boron nitride fibers as ideal catalytic support to experimentally measure the distinct activity of Pt nanoparticles in CO hydrogenation.

Catalytic studies aim to design new catalysts to eliminate unwanted by-products and obtain 100 % selectivity for the preferred target product without losing activity. For this purpose, understanding the role of each component building up the catalyst is essential. However, determining the intrinsic catalytic activity of pure metals, especially precious metals in the CO hydrogenation reaction under ambient conditions is complex.

High-level characterization of the OH + CHNH reaction.

The complex multichannel OH + CHNH reaction is investigated using high-level methods considering not just the abstraction, but the substitution pathways, too. The H-abstraction channels are proven to be exothermic with classical(adiabatic) relative energies of -25.58(-26.

How reliable is the evaluation of DNA binding constants? Insights and best practices based on an inter-laboratory fluorescence titration study.

In all experimental sciences, the precision and reliability of quantitative measurements are paramount. This is particularly true when examining the interactions between small molecules and biomolecules/polyelectrolytes, such as DNAs/RNAs, and yet it is overlooked in most publications of thermodynamic binding parameters. This paper presents findings from COST Action 18202 "Network for Equilibria and Chemical Thermodynamics Advanced Research," which assessed the consistency of data derived from the interactions of calf-thymus DNA (CT-DNA) with the fluorescent intercalator ethidium bromide (EB) through spectrofluorimetric titrations.

Phytochemical and pharmacological investigation of the non-volatile compounds of Lepidium cartilagineum (J. C. Mayer) Thell. and determination of the essential oil composition of its flowers and fruits.

Eighteen compounds, among them phenylpropanoids (1-2), neolignans (3-9), a megastigmane (10), a phenyl glucoside (11), flavonoids (12-14), and N-containing compounds (15-18) were isolated from the methanolic extract of the whole plant of L. cartilagineum. The structures of the compounds were determined by NMR and MS measurements.

The tyrosine kinase inhibitor Nintedanib induces lysosomal dysfunctionality: Role of protonation-dependent crystallization processes.

Nintedanib (NIN), a multi-tyrosine kinase inhibitor clinically approved for idiopathic pulmonary fibrosis and lung cancer, is characterized by protonation-dependent lysosomotropic behavior and appearance of lysosome-specific fluorescence emission properties. Here we investigate whether spontaneous formation of a so far unknown NIN matter within the acidic cell compartment is underlying these unexpected emissive properties and investigate the consequences on lysosome functionality. Lysosomes of cells treated with NIN, but not non-protonatable NIN derivatives, exhibited lysosome-associated birefringence signals co-localizing with the NIN-derived fluorescence emission.

Nickel-based perovskite-catalysed direct phenol-to-aniline liquid-phase transformations.

Liquid phase direct amination of phenols to primary anilines with hydrazine was achieved using commercial NiLa-perovskite catalysts as bifunctional Lewis acid/redox-active catalysts without adding any external hydride sources. The amination strategy took place efficiently in the absence of any amount of reducing gasses (H/NH) and noble metals under mild conditions.

Optimization of Interfacial Properties Improved the Stability and Activity of the Catalase Enzyme Immobilized on Plastic Nanobeads.

The immobilization of catalase (CAT), a crucial oxidoreductase enzyme involved in quenching reactive oxygen species, on colloids and nanoparticles presents a promising strategy to improve dispersion and storage stability while maintaining its activity. Here, the immobilization of CAT onto polymeric nanoparticles (positively (AL) or negatively (SL) charged) was implemented directly (AL) or via surface functionalization (SL) with water-soluble chitosan derivatives (glycol chitosan (GC) and methyl glycol chitosan (MGC)). The interfacial properties were optimized to obtain highly stable AL-CAT, SL-GC-CAT, and SL-MGC-CAT dispersions, and confocal microscopy confirmed the presence of CAT in the composites.

Revealing new pathways for the reaction of Criegee intermediate CHOO with SO.

Criegee intermediates play an important role in the tropospheric oxidation models through their reactions with atmospheric trace chemicals. We develop a global full-dimensional potential energy surface for the CHOO + SO system and reveal how the reaction happens step by step by quasi-classical trajectory simulations. A new pathway forming the main products (CHO + SO) and a new product channel (CO + H + SO) are predicted in our simulations.

Are the metal identity and stoichiometry of metal complexes important for colchicine site binding and inhibition of tubulin polymerization?

Quite recently we discovered that copper(II) complexes with isomeric morpholine-thiosemicarbazone hybrid ligands show good cytotoxicity in cancer cells and that the molecular target responsible for this activity might be tubulin. In order to obtain better lead drug candidates, we opted to exploit the power of coordination chemistry to (i) assemble structures with globular shape to better fit the colchicine pocket and (ii) vary the metal ion. We report the synthesis and full characterization of bis-ligand cobalt(III) and iron(III) complexes with 6-morpholinomethyl-2-formylpyridine 4-(4-hydroxy-3,5-dimethylphenyl)-3-thiosemicarbazone (HL1), 6-morpholinomethyl-2-acetylpyridine 4-(4-hydroxy-3,5-dimethylphenyl)-3-thiosemicarbazone (HL2), and 6-morpholinomethyl-2-formylpyridine 4-phenyl-3-thiosemicarbazone (HL3), and -ligand nickel(II), zinc(II) and palladium(II) complexes with HL1, namely [Co(HL)(L)](NO) (1), [Co(HL)(L)](NO) (2), [Co(HL)(L)](NO) (3), [Fe(L)]NO (4), [Fe(HL)(L)](NO) (5), [Ni(L)]Cl (6), [Zn(L)Cl] (7) and [Pd(HL)Cl]Cl (8).

Charge Transfer Kinetics in Halide Perovskites: On the Constraints of Time-Resolved Spectroscopy Measurements.

Understanding photophysical processes in lead halide perovskites is an important aspect of optimizing the performance of optoelectronic devices. The determination of exact charge carrier extraction rate constants remains elusive, as there is a large and persistent discrepancy in the reported absolute values. In this review, we concentrate on experimental procedures adopted in the literature to obtain kinetic estimates of charge transfer processes and limitations imposed by the spectroscopy technique employed.

Urgent needs for second life using and recycling design of wasted electric vehicles (EVs) lithium-ion battery: a scientometric analysis.

Currently, lithium-ion batteries are increasingly widely used and generate waste due to the rapid development of the EV industry. Meanwhile, how to reuse "second life" and recycle "extracting of valuable metals" of these wasted EVBs has been a hot research topic. The 4810 relevant articles from SCI and SSCI Scopus databases were obtained.

Benchmark characterization of the multi-channel Cl + CHX [X = F, Cl, Br, I] reactive potential energy surfaces.

We determine benchmark geometries and relative energies for the stationary points of the Cl + CHX [X = F, Cl, Br, I] reactions. We consider four possible reaction pathways: hydrogen abstraction, hydrogen substitution, halogen abstraction, and halogen substitution, where the substitution processes can proceed either Walden inversion or front-side attack. We perform geometry optimizations and obtain harmonic vibrational frequencies at the explicitly-correlated UCCSD(T)-F12b/aug-cc-pVTZ level of theory, followed by UCCSD(T)-F12b/aug-cc-pVQZ single-point computations to make finite-basis-set error negligible.

Dynamics of the HCl + CH Multichannel Reaction on a Full-Dimensional Ab Initio Potential Energy Surface.

We report a full-dimensional ab initio analytical potential energy surface (PES), which accurately describes the HCl + CH multichannel reaction. The new PES is developed by iteratively adding selected configurations along HCl + CH quasi-classical trajectories (QCTs), thereby improving our previous Cl(P) + CH PES using the Robosurfer program package. QCT simulations for the H'Cl + CH reaction reveal hydrogen-abstraction, chlorine-abstraction, and hydrogen-exchange channels leading to Cl + CHH', H' + CHCl, and HCl + CHH', respectively.

High-level analytical potential-energy-surface-based dynamics of the OH + CHCHCl S2 and E2 reactions in full (24) dimensions.

We develop a coupled-cluster full-dimensional global potential energy surface (PES) for the OH + CHCHCl reactive system, using the Robosurfer program package, which automatically samples configurations along PES-based trajectories as well as performs computations with Molpro and fitting with the monomial symmetrization approach. The analytical PES accurately describes both the bimolecular nucleophilic substitution (S2) and elimination (E2) channels leading to the Cl + CHCHOH and Cl + HO + CH products, respectively, and allows efficient quasi-classical trajectory (QCT) simulations. QCT computations on the new PES provide accurate statistically-converged integral and differential cross sections for the OH + CHCHCl reaction, revealing the competing dynamics and mechanisms of the S2 and E2 (, , β-α transfer) channels as well as various additional pathways leading to induced inversion of the CHCHCl reactant, H-exchange between the reactants, HO⋯Cl complex formation, and HO + CHCHCl products proton abstraction.

Benchmark characterization of the complex potential energy surfaces of the HOO + CHY [Y = F, Cl, Br, I] reactions.

The α-effect is a well-known phenomenon in organic chemistry, and is related to the enhanced reactivity of nucleophiles involving one or more lone-pair electrons adjacent to the nucleophilic center. The gas-phase bimolecular nucleophilic substitution (S2) reactions of α-nucleophile HOO with methyl halides have been thoroughly investigated experimentally and theoretically; however, these investigations have mainly focused on identifying and characterizing the α-effect of HOO. Here, we perform the first comprehensive high-level mapping for the HOO + CHY [Y = F, Cl, Br and I] reactions utilizing the modern explicitly-correlated CCSD(T)-F12b method with the aug-cc-pVZ [ = 2-4] basis sets.