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The remote sensing of abundance and properties of HCl—the main atmospheric reservoir of Cl atoms that directly participate in ozone depletion—is important for monitoring the partitioning of chlorine between "ozone-depleting" and "reservoir" species. Such remote studies require knowledge of the shapes of molecular resonances of HCl, which are perturbed by collisions with the molecules of the surrounding air. In this work, we report the first fully quantum calculations of collisional perturbations of the shape of a pure rotational line in H35Cl perturbed by an air-relevant molecule [as the first model system we choose the R(0) line in HCl perturbed by O2]. The calculations are performed on our new highly accurate HCl(X1Σ+)–O2( X 3 Σ g − ) potential energy surface. In addition to pressure broadening and shift, we also determine their speed dependencies and the complex Dicke parameter. This gives important input to the community discussion on the physical meaning of the complex Dicke parameter and its relevance for atmospheric spectra (previously, the complex Dicke parameter for such systems was mainly determined from phenomenological fits to experimental spectra and the physical meaning of its value in that context is questionable). We also calculate the temperature dependence of the line shape parameters and obtain agreement with the available experimental data. We estimate the total combined uncertainties of our calculations at 2% relative root-mean-square error in the simulated line shape at 296 K. This result constitutes an important step toward computational population of spectroscopic databases with accurate ab initio line shape parameters for molecular systems of terrestrial atmospheric importance. [ABSTRACT FROM AUTHOR]

A stable dialkylphosphinyl radical reacted with bromoboranes to afford the corresponding phosphinoboranes accompanied with a bromophosphine under neutral condition at room temperature. The obtained phosphinoboranes have almost planar structures and have an effective P–B dative π-bond. The formation of phosphinoboranes would proceed via coordination-induced bromine abstraction from bromoboranes as a pivotal step, which was supported by the computational study. [ABSTRACT FROM AUTHOR]

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Zinc–bromine flow batteries (ZBFBs) have received widespread attention as a transformative energy storage technology with a high theoretical energy density (430 Wh kg−1). However, its efficiency and stability have been long threatened as the positive active species of polybromide anions (Br2n+1−) are subject to severe crossover across the membrane at a high concentration. Herein, a novel highly hydrophilic complexing agent, N‐methyl‐N, N‐bis(2‐hydroxyethyl)‐1‐propanaminium bromide (PMDA), is developed to effectively manage bromine in a homogeneous posolyte, which realizes a low bromine crossover at a high operating concentration in ZBFBs. Both theoretical and experimental results suggest that the PMDA interacts with Br2n+1− and forms a larger‐size complex PMDABr2n+1. When adding 0.40 m PMDA, the bromine stays homogeneous at a high concentration up to 1.20 m, and its permeability is remarkably decreased by 74%. For demonstration, the ZBFB achieves a operating capacity record of 57.2 Ah L−1 in a homogeneous bromine posolyte with a high Coulombic efficiency of ≈90.0% and superior cycling stability (capacity retention rate of 100.0% per cycle). This work provides one innovative bromine management strategy to realize a high capacity and superior stability in ZBFBs. [ABSTRACT FROM AUTHOR]

Large evaporite deposits, reaching several hundreds of metres of thickness, occur in many basins of our planet but remain poorly understood due to the absence of modern analogues. The origin of ancient evaporites and their highly variable sedimentation rates are often debated and ambiguous. The Danakil rift basin in northern Afar (Ethiopia) features several hundreds of metres of evaporites with deposition still continuing today and, as such, represents a unique modern analogue for older thick evaporite deposits. This study focuses on the multi‐proxy analysis of a 625 m long core from the central part of the basin. The core record, dominated by halite (ca 60%) with subordinate clastic sediments (ca 35%) and potash minerals (ca 5%) reveals, for the first time, the Late Pleistocene to Recent geological and environmental history of the basin. Sediments experienced restricted marine conditions after the last Late Pleistocene marine incursion in the basin, followed by a hypersaline stage leading to the near‐desiccation of the basin with the deposition of thick halite and potash deposits. Subsequent recycling of marginal halite deposits by meteoric waters in lacustrine and salt pan environments significantly increased the evaporite thickness in the subsiding central part of the basin. These findings have implications for the understanding of older thick evaporite deposits that formed in similar depositional settings. They show that several hundred of metres of evaporite can form in less than 128 kyr by evaporation of meteoric and seawater following a single marine flooding of the basin. [ABSTRACT FROM AUTHOR]

Wide-bandgap (WBG) perovskite solar cells (PSCs) are employed as top cells of tandem cells to break through the theoretical limits of single-junction photovoltaic devices. However, WBG PSCs exhibit severe open-circuit voltage (Voc) loss with increasing bromine content. Herein, inhomogeneous halogen-phase distribution is pointed out to be the reason, which hinders efficient extraction of carriers. We thus propose to form homogeneous halogen-phase distribution to address the issue. With the help of density functional theory, we construct a double-layer structure (D-2P) based on 2-(9H-Carbazol-9-yl)ethyl]phosphonic acid molecules to provide nucleation sites for perovskite crystallization. Homogeneous perovskite phase is achieved through bottom-up templated crystallization of halogen component. The efficient carrier extraction reduces the Shockley-Read-Hall recombination, resulting in a high Voc of 1.32 V. As a result, D-2P-treated device (1.75 eV) achieves a record power conversion efficiency of 20.80% (certified 20.70%), which is the highest value reported for WBG (more than 1.74 eV) PSCs. Wide-bandgap perovskite solar cells suffer from severe open-circuit voltage loss with increasing bromine content. Here, authors tackle this issue through homogeneous halogen-phase distribution realized by bottom-up templated crystallization and demonstrate tandem devices with efficiency of 28.08%. [ABSTRACT FROM AUTHOR]

This study investigates the pressure-dependent thermal and mechanical properties of solid bromine through density functional theory (DFT) calculations used in conjunction with the quasi-harmonic approximation (QHA). At ambient pressure, bromine crystallizes as a molecular crystal of Cmca symmetry. Previous studies have indicated that upon compression, this polymorph should undergo a bandgap closure at 80 GPa followed by a phase transition to a nonmolecular phase at 90 GPa. By employing QHA, we model the lattice vibrations and calculate the free energy, thermal expansion, and specific heat capacities of solid molecular bromine over a temperature range from 0 to 1000 K and pressures up to 90 GPa. Furthermore, mechanical properties such as bulk modulus and elastic constants are also analyzed. The results reveal the significant impact that pressure has on the thermal properties, mechanical stability, and dynamical stability of a molecular crystal. These findings contribute to a deeper understanding of such systems under extreme conditions, potentially guiding future experimental and theoretical investigations. [ABSTRACT FROM AUTHOR]

Among the natural tetramic acids with a decalinoyl part, signermycin B is unique because it contains a cis‐decalin. In this paper, we demonstrate that the cis‐decalin section of signermycin B can be accessed by an anionic oxy‐Cope rearrangement. The substrate, a tricyclic dienol was prepared by an intramolecular Diels‐Alder reaction of a masked ortho‐benzoquinone, generated by oxidation of an α‐methoxyphenol in presence of cis‐2‐hexenol. After a superfluous bromine on the cycloadduct was removed, reaction of the tricyclic ketone with isopropenylmagnesium bromide led to the tricyclic trienol that underwent the oxy‐Cope rearrangement to a cis‐decalinone. While we could show, that introduction of the 4‐ethyl substituent (signermycin B numbering) is possible by enolate alkylation, the 4‐epi‐isomer was formed. [ABSTRACT FROM AUTHOR]

The catalytic activity of platinum for CO oxidation depends on the interaction of electron donation and back‐donation at the platinum center. Here we demonstrate that the platinum bromine nanoparticles with electron‐rich properties on bromine bonded with sp‐C in graphdiyne (PtBr NPs/Br‐GDY), which is formed by bromine ligand and constitutes an electrocatalyst with a high CO‐resistant for methanol oxidation reaction (MOR). The catalyst showed peak mass activity for MOR as high as 10.4 A mgPt−1, which is 20.8 times higher than the 20 % Pt/C. The catalyst also showed robust long‐term stability with slight current density decay after 100 hours at 35 mA cm−2. Structural characterization, experimental, and theoretical studies show that the electron donation from bromine makes the surface of platinum catalysts highly electron‐rich, and can strengthen the adsorption of CO as well as enhance π back‐donation of Pt to weaken the C−O bond to facilitate CO electrooxidation and enhance catalytic performance during MOR. The results highlight the importance of electron‐rich structure among active sites in Pt‐halogen catalysts and provide detailed insights into the new mechanism of CO electrooxidation to overcome CO poisoning at the Pt center on an orbital level. [ABSTRACT FROM AUTHOR]

Comprehensive Summary The present work prepared a copper N‐heterocyclic carbene complex that could be used in catalyzing the homogeneous hydrogenation of carboxylic acid with ammonia borane (hydrogen source) to synthesize primary alcohols. Various aromatic and aliphatic carboxylic acids with diverse functional groups were transformed to respective alcohols in moderate to high yields. The process can be easily scaled up (TON up to 14545) and exhibits a high compatibility with different sensitive functional groups, including fluorine, chlorine, bromine, iodine, hydroxyl, cyano and nitro groups. IMesCuCl/NH3·BH3 combination can selectively reduce aromatic and aliphatic esters. Mechanistic studies indicate that Cu‐H species produced in situ are the active intermediates. [ABSTRACT FROM AUTHOR]

Materials containing mixed anions, particularly, oxyhalides containing asymmetric functional building units, may lead to the discovery of excellent nonlinear optical (NLO) materials. In the present work, the geometric structure, mechanical properties, electronic structure and optical properties of two d 0– d 10 electron transition-metal oxyhalides Cs2CdV2O6Cl2 and Cs3CdV4O12Br have been systematically determined based on density functional theory. The asymmetric functional building units [V2O7], [V4O13], [CdO2Cl4] and [CdO4Br2] exhibit varying degrees of second-order Jahn−Teller distortions, contributing differently to the macroscopic nonlinearity. Mechanical properties reveal that the two oxyhalides are structurally and mechanically stable. Detailed electronic and optical properties of the two oxyhalides are provided. Optical anisotropy character is exhibited along different polarization vectors, giving a large birefringence for satisfying the phase-matching condition. Maximum absolute values of static second harmonic generation (SHG) coefficients are 4.47 pm V−1 for Cs2CdV2O6Cl2 and 3.72 pm V−1 for Cs3CdV4O12Br, suggesting that Cs2CdV2O6Cl2 and Cs3CdV4O12Br are potential NLO crystals with large SHG coefficients. In particular, unique 3D framework structures give a polar structure superposition of individual moments for asymmetric functional building units. Thus, maximum magnitudes of the total microscopic dipole are achieved, having the largest influence on the SHG response. This study elucidates the relationship between the structure and properties of transition-metal oxyhalides, providing valuable insights for designing NLO materials with excellent performance. [ABSTRACT FROM AUTHOR]

Bromine chemistry is responsible for the catalytic ozone destruction in the atmosphere. The heterogeneous reactions of sea‐salt aerosols are the main abiotic sources of reactive bromine in the atmosphere. Here, we present a novel mechanism for the activation of bromide ions (Br−) by O2 and H2O in the absence of additional oxidants. The laboratory and theoretical calculation results demonstrated that under dark conditions, Br−, O2 and H3O+ could spontaneously generate Br and HO2 radicals through a proton–electron transfer process at the air–water interface and in the liquid phase. Our results also showed that light and acidity could significantly promote the activation of Br− and the production of Br2. The estimated gaseous Br2 production rate was up to 1.55×1010 molecules cm−2 ⋅ s−1 under light and acidic conditions; these results showed a significant contribution to the atmospheric reactive bromine budget. The reactive oxygen species (ROS) generated during Br− activation could promote the multiphase oxidation of SO2 to produce sulfuric acid, while the increase in acidity had a positive feedback effect on Br− activation. Our findings highlight the crucial role of the proton‐electron transfer process in Br2 production; here, H3O+ facilitates the activation of Br− by O2, serves as a significant source of atmospheric reactive bromine and exerts a profound impact on the atmospheric oxidation capacity. [ABSTRACT FROM AUTHOR]

We report herein the synthesis of aza‐BODIPY substituted with 1,4‐benzodioxane‐6‐yl substituents at 3,5 positions of the chromophore system. Both pyrrole rings of the aza‐BODIPY in question were substituted with bromine atoms in order to induce highly desirable photophysical properties, such as highly populated excited triplet state (T1) and long excited triplet‐state lifetime (τT) of 21 μs. The photosensitized oxygenation of a model compounds, viz. DPBF, points to a high singlet oxygen and/or other ROS formation quantum yield of 0.42. The photosensitizer studied exhibited an absorption band within the so‐called “therapeutic window”, with λabs 678 nm. As estimated by CV/DPV measurements the 1,4‐benzodioxane‐6‐yl substituted aza‐BODIPYs studied exhibited a multi‐electron oxidations at a relatively low potentials (Eox), pointing to the very good electron‐donating properties of these molecules. High photostability and thermal stability was observed for all compounds studied. The good singlet oxygen quantum yield measured combined with an exceptional photostability makes this aza‐BODIPY a promising candidate for applications such as photocatalysis and photodynamic therapy (PDT). [ABSTRACT FROM AUTHOR]

Bismuth‐based perovskite materials have concerned significant attention due to their low‐toxic and stable properties. However, achieving smooth and dense thin films for the preferential growth of bismuth‐based perovskite along the c‐axis, which is conducive to the preparation of solar cells, is challenging. Therefore, using halogen atoms to partially replace iodine atoms and constrain anisotropic growth has been shown to be an effective method for obtaining high‐quality perovskite films. Herein, Br doping with varying concentrations is used to treat bismuth‐based perovskite films with larger and denser grains compared to those without doping. When a small amount of Br ions is doped, the surface of the perovskite layer becomes more uniform, significantly improving the compactness of the perovskite film. Additionally, proper Br doping can reduce internal defects in the films, effectively inhibiting nonradiative recombination, enhancing light absorption, and increasing carrier lifetime. The optimal power conversion efficiency of Br‐doped bismuth halide perovskite solar cells is found to be 0.136%, compared to 0.087% for pristine devices. [ABSTRACT FROM AUTHOR]

Adding dopants to the structure and coupling cocatalysts on the surface are traditional strategies to inhibit carrier recombination and high catalytic barriers for enhancing the performance of water splitting of the BiVO4 photoanode. An inexpensive post-treatment method was developed herein via modifying the BiVO4 (BVO) photoanode with KBr solution. Unlike the traditional strategies, this approach effectively overcomes carrier recombination on the BVO photoanode surface. The Br–BiVO4 (Br–BVO) photoanode was optimized and exhibited a remarkable cathodic shift (350 mV) of the onset potential, as well as an excellent photocurrent density, which was increased to 256% of the pure BVO photoanode. The Faraday efficiencies of oxygen evolution and hydrogen evolution (FEO2, FEH2) were 98.4% and 96.7%, respectively. The photoelectrochemical (PEC) characterization revealed that the adsorption of Br− on the BVO photoanode induced surface polarization and can rapidly trap holes and prolong carriers' lifetimes, facilitating the participation of most holes in the oxygen evolution reaction (OER). Adsorption of Br− also decreased the overpotential of the OER on the BVO photoanode, consequently enhancing reaction kinetics. This study presents a straightforward and feasible approach to enhance the PEC performance of the BiVO4-based photoanode. [ABSTRACT FROM AUTHOR]

In the presented work, the structure dependence as well as luminescence features of a wide range of hybrid crystals based on lead halides and a homologous series of alkyl diamines from 1,4-diaminobutane to 1,8-diaminooctane are investigated. The structure of several previously undescribed hybrid crystals has been established. The even–odd effect of alkanes and its influence on the structure of such hybrid crystals have been demonstrated for the first time. The luminescence properties of the crystals and their dependence on the type of anion as well as the length and oddity of the organic cation are described in detail. The obtained data expand our knowledge of the relationship between the structure of the organic cation, including its parity and structure, and the electronic and optical properties of the hybrid crystals. [ABSTRACT FROM AUTHOR]

In recent years, halogen‐bonded complexes (XBCs), in solution, have played a pivotal role in inducing photochemical organic reactions. In this work, we explore the ability of various tertiary amines to act as XB acceptors in the presence of the XB donor CBr4 by computational and spectroscopic studies. DFT studies clearly showcase the formation of XBCs between the studied tertiary amines and CBr4. Simultaneously, computational and experimental UV‐Vis studies display intense red shifts that are consistent with charge transfer observed from tertiary amines to CBr4. A detailed NMR study revealed a clear chemical shift of the carbon carrying the bromine atoms upon mixing the XB acceptor with the donor, suggesting that this spectroscopic technique is indeed an experimental tool to identify the generation of XBCs. An application of the ability of such XBCs to activate a carboxylic acid under UVA irradiation or sunlight is presented for amino acid coupling. Among the various tertiary amines studied, the pair DABCO‐CBr4 was found to work well for the photochemical amide bond formation. Direct infusion‐HRMS studies allowed us to propose a general mechanism for the photochemical amino acid coupling in the presence of a tertiary amine and CBr4, initiated by the photoactivation of an XBC. [ABSTRACT FROM AUTHOR]

Bromination of the 2,2-diphenyl-1-picrylhydrazyl (DPPH) free radical with bromine or N-bromo-succinimide (NBS) affords a complex mixture of bromo- and nitro-derivatives of the starting material. In this study, by chromatographic separation, most of the reaction products were isolated. Suitable crystals for X-ray measurements were obtained and characterized for the compounds 2-p-bromophenyl-2-phenyl-1-picrylhydrazyl free radical (Br-DPPH), 2-p-bromophenyl-2-phenyl-1-picrylhydrazine (Br-DPPH-H), and 2,2-(p-bromophenyl)-1-(2-bromo-4,6-dinitrophenyl)hydrazine (Br2-DPPBr-H). [ABSTRACT FROM AUTHOR]

High-Z dopants such as chlorine, bromine and silicon in carbon–hydrogen polymer (CH) targets play a crucial role during the ablation of inertial confinement fusion (ICF). These dopants can serve as diagnostic tools in experiments and mitigate hot electron preheating, but they also influence the laser ablation. In this paper, the process of high-power laser ablating doped CH targets has been studied through radiation hydrodynamic simulations. Our findings reveal that the laser absorption rate in the doped targets increase as a result of the increasing electron-ion collision frequency. This leads to the increase of the electron, ion and radiation temperatures. Furthermore, high-Z dopants contribute to a decrease in the ablation pressure, which tends to a constant. Moreover, the saturation phenomenon of the mass ablation rate has been found. For the targets with low doping ratios (e.g. 6.25%–12.5%), the mass ablation rate increases until reaching the saturation at a doping ratio of 18.75%, after which it decreases. This indicates that an appropriate doping ratio can increase the laser absorption and ablation. The results are helpful to comprehensively understand the effects of high-Z dopant on all stages of ICF. [ABSTRACT FROM AUTHOR]

We present a successful development of a photo‐induced mono‐bromination method for anilines, which eliminates the requirement for photocatalysts and excess bromine sources. Experimental investigations, complemented by computational analyses, establish that this method operates via the formation of an electron donor‐acceptor (EDA) complex. This innovative approach enables the synthesis of highly regioselective mono‐brominated products across a diverse range of substrates, all achieved under mild reaction conditions. [ABSTRACT FROM AUTHOR]

Bromine (Br2) and related species removal from water systems are rather complicated due to the complicated chemistry instability, and materials with high Br2 removal rate and efficiency, along with stimuli/apparatus suitable for highly corrosive environments, are necessary. Ultrasonication as a non‐destructive process is especially suitable in scenarios where conventional stir apparatus is not applicable, such as highly corrosive environments. Considering the validity nature of Br2 and combining the advantages of ultrasonic with a highly stable Br2 fixation method through aromatic polymer nanoparticles, we demonstrate highly efficient acoustic‐aided Br2 removal in aqueous solutions with two times capacity compared to the non‐treated sample. Related aquatic applications are also proposed for the materials to be cost‐effective, including silver (Ag) recovery, recyclable MnO2‐mediated Br2 deep removal, and aqueous zinc anode modification. The coupled novel‐material‐based processes motivate the strategic design of water purification with high‐safety and sustainable industrial procedures and post‐value‐added utilizations. [ABSTRACT FROM AUTHOR]

Organic frameworks face a trade‐off between the framework stability and the bond dynamics, which necessitates the development of innovative linkages that can generate stable frameworks without hindering efficient synthesis. Although iodine(I)‐based halogen‐bonded organic frameworks (XOFs) have been developed, constructing XOFs based on bromine(I) is desirable yet challenging due to the high sensitivity of bromine(I) species. In this work, we present the inaugural construction of stable bromine(I)‐bridged two‐dimensional (2D) halogen‐bonded organic frameworks, XOF(Br)−TPy−BF4/OTf, based on sensitive [N⋅⋅⋅Br⋅⋅⋅N]+ halogen bonds. The formation of XOF(Br)−TPy−BF4/OTf was monitored by 1H NMR, XPS, IR, SEM, TEM, HR‐TEM, SEAD. Their framework structures were established by the results from PXRD, theoretical simulations and SAXS. More importantly, XOF(Br) displayed excellent chemical and thermal stabilities. They exhibited stable two‐dimensional framework structures in various organic solvents and aqueous media, even over a wide pH range (pH 3–12), while the corresponding model compounds BrPy2BF4/OTf decomposed quickly even in the presence of minimal water. Furthermore, the influence of the counterions were investigated by replacing BF4 with OTf, which improved the stability of XOF(Br). This characteristic enabled XOF(Br) to serve as an efficient oxidizing reagent in aqueous environments, in contrast with the sensitivity of BrPy2BF4/OTf, which performed well only in organic media. This study not only deepens our fundamental understanding of organic frameworks but also opens new avenues for the development and application of multifunctional XOFs. [ABSTRACT FROM AUTHOR]

In this manuscript a general photocatalytic approach for the synthesis of alkyl‐substituted gem‐difluoroalkenes using readily available oxime esters and 1‐bromo‐1,1‐difluoroprop‐2‐ene (BDFP) has been established. This strategy involving a radical bromo elimination provides access to a large variety of value‐added fluorinated molecules. The mild reaction conditions are compatible with many functional groups including complex natural products or drug molecules. Experimental and theoretical mechanistic investigations indicate that the efficiency of the process relies on the crucial role of imine radical, which is formed after photoexcitation via energy transfert (EnT) and decarboxylation of the oxime ester. Indeed, the imine radical would either behave as a bromine radical scavenger or an XAT promoter in this reaction. [ABSTRACT FROM AUTHOR]

Degradation efficiency of 4-bromo-2-chlorophenol (BCP) containing both chlorine and bromine substituents in Co/PMS process was investigated in the light of a wide range of substrate, oxidant, catalyst concentrations and pH value. The effects of chloride ion (Cl−) on degradation kinetics, total organic carbon (TOC) removal and intermediates formation during BCP depletion in Co/PMS system were studied. The kinetics results demonstrated that the dual effect of Cl− on BCP depletion in Co/PMS system due to different mechanisms involved. High concentrations of Cl− (>5 mM) can significantly promote the degradation of BCP, but did inhibit BCP mineralisation to a certain extent which was closely related to Cl− content. High degradation rates but lower mineralisation rates were found in the laboratory experiments, owing to the fact that BCP was mainly transformed to new halogenated intermediates instead of complete mineralisation. Gas chromatograph-mass spectrometer (GC-MS) data verified that a series of chlorinated by-products were formed during BCP decomposition process involving of the participation of Cl−. The proposed degradation pathways of BCP and its derivatives in presence of Cl− were discussed on the basis of intermediate products including the undesirable halogenated by-products recognised by GC-MS. These results might offer some new perspectives on the transformation fates of BCP by utilising Co/PMS regent. [ABSTRACT FROM AUTHOR]

Chiral 1D tin iodides EBASnI3 were synthesized while incorporating enantiomerically pure and racemic ethylbenzylammonium (EBA) cations between the 1D shared inorganic corners. The dimensionality was reduced to 0D when replacing iodine with bromine. In all the cases, the presence of hydrogen bonds was observed between the organic part and the inorganic part, while transfer of chirality was evidenced for the EBASnI3 enantiomerically pure compounds. [ABSTRACT FROM AUTHOR]

Herein, we disclose a new strategy that rapidly and reliably incorporates bromine atoms at distal, secondary C(sp3)−H sites in aliphatic amines with an excellent and predictable site‐selectivity pattern. The resulting halogenated building blocks serve as versatile linchpins to enable a series of carbon‐carbon and carbon‐heteroatom bond‐formations at remote C(sp3) sites, thus offering a new modular and unified platform that expediates the access to advanced sp3 architectures possessing valuable nitrogen‐containing saturated heterocycles of interest in medicinal chemistry settings. [ABSTRACT FROM AUTHOR]

We herein describe a method in the synthesis of aryl ether derivatives from a cross‐coupling reaction of vinylidenecyclopropane‐diesters (VDCP‐diesters) with commercially available phenolic compounds for the formation of C−O bond under palladium catalysis and assisted by Sc(OTf)3/Cs2CO3. This developed transformation proceeds through a nucleophilic addition at the 2‐position of allenic moiety at 50 °C for 4.0 h and is compatible with substituents such as bromine, iodine and borate on the phenolic substrates via a zwitterionic π‐propargyl palladium species, affording the desired products in 29% to 95% isolated yields. A plausible reaction mechanism has been also proposed on the basis of control, deuterium labeling experiments and density functional theory (DFT) calculations. [ABSTRACT FROM AUTHOR]

The study aimed to explore how phosphoric acid-modified rice husk biochar (PBC) affects the growth and concentrations of essential and non-essential elements in two crops: lettuce as the primary crop and arugula as the secondary crop. The treatments consisted of a no P fertilized control and 250 mg P kg−1 sourced either from PBC, triple super phosphate (TSP) or phosphoric acid (PA). When subjected to phosphorus (P) sources, both lettuce and arugula exhibited a noteworthy rise in their dry weights compared to the control plants. PBC treatments significantly increased P concentration in both plants. Although the PBC treatment decreased lettuce nitrogen (N) concentration, it had no impact on arugula N concentration. Phosphorus treatments resulted in a decrease in lettuce K concentration, whereas it increased in arugula. Calcium (Ca), magnesium (Mg) and sulfur (S) concentrations in both plants were not affected by P sources. The zinc (Zn) concentrations of the plants notably decreased with P treatments. Moreover, P treatments led to a reduction in manganese (Mn) concentration specifically in arugula. PBC significantly increased the silicon (Si) concentrations of lettuce plants. The application of PA significantly increased the vanadium (V) concentration in arugula. Phosphoric acid treatments resulted in an increase in the plant bromine (Br) concentrations. To conclude, PBC may serve as an alternative P source, potentially being as effective as or even more effective than other P sources in influencing plant nutrition, without causing an undesirable elevation of non-essential elements in plants. [ABSTRACT FROM AUTHOR]

The high degree of corrosivity and reactivity of bromine, which is released from various sources, poses a serious threat to the environment. Moreover, its coexistence with iodine forming an equilibrium compound, iodine monobromide (IBr) necessitates the selective capture of bromine from halogen mixtures. The electrophilicity of halogens to π‐electron rich structures enabled us to strategically design a covalent organic framework for halogen capture, featuring a defined pore environment with localized sorption sites. The higher capture capacity of bromine (4.6 g g−1) over iodine by ~41 % shows its potential in selective capture. Spectroscopic results uncovering the preferential interaction sites are supported by theoretical investigations. The alkyne bridge is a core functionality promoting the selectivity in capture by synergistic physisorption, rationalized by the higher orbital overlap of bromine due to its smaller atomic size as well as reversible chemical interactions. The slip stacking in the structure has further promoted this phenomenon by creating clusters of molecular interaction sites with bromine intercalated between the layers. The inclusion of unsaturated moieties, i.e. triple bonds and the complementary pore geometry offer a promising design strategy for the construction of porous materials for halogen capture. [ABSTRACT FROM AUTHOR]

The inherent defects (lead iodide inversion and iodine vacancy) in perovskites cause non‐radiative recombination and there is also ion migration, decreasing the efficiency and stability of perovskite devices. Eliminating these inherent defects is critical for achieving high‐efficiency perovskite solar cells. Herein, an organic molecule with multiple active sites (4,7‐bromo‐5,6‐fluoro‐2,1,3‐phenylpropyl thiadiazole, M4) is introduced to modify the upper interface of perovskites. When M4 interacts with the perovskite surface, the active bromine (Br) site interacts with lead (Pb) at the surface to repair iodine atomic vacancy defects. The fluorine (F) site of M4 interacts with Pb to correct octahedral crystal lattice distortions and eliminate PbI defects. Additionally, sulfur–iodine (S–I) interactions reduce I–I dimerization and eliminate IPb defects. It is also calculated that the energy level of M4 aligns with the band gap, promoting charge transfer. As a result, the perovskite devices achieve an efficiency of 25.1%, a stabilized power output (SPO) of 25.0%, a voltage of 1.19 V, and a fill factor of 85.2%. The device retains 95% of its initial efficiency after 2000 h of ageing in a nitrogen atmosphere. Thus, multi‐point cooperative passivation of surface defects provides an effective method to improve the efficiency and stability of perovskite solar cells. [ABSTRACT FROM AUTHOR]

Charge transfer (CT) crystals exhibit unique electronic and magnetic properties with interesting applications. We present a rational and easy guide which allows to foresee the effective charge transfer co‐crystal production and that is based on the comparison of the frontier molecular orbital (MO) energies of a donor and acceptor couple. For the sake of comparison, theoretical calculations have been carried out by using the cheap and fast PM6 semiempirical Hamiltonian and pure HF/cc‐pVTZ level of the theory. The results are then compared with experimental results obtained both by chemical (bromine and iodine were used as the acceptor) and electrochemical doping (exploiting an original experimental set‐up by this laboratory: the electrochemical transistor). Infra‐red vibrational experimental results and theoretically calculated spectra are compared to assess both the effective donor‐acceptor (D/A) charge‐transfer and transport mechanism (giant IRAV polaron signature). XPS spectra have been collected (carbon (1 s) and iodine (3d5/2)) signals, yielding further evidence of the effective formation of the CT anthracene:iodine complex. [ABSTRACT FROM AUTHOR]

Ga2O3/MCM-41-x (x = 0.4, 0.5, 0.6) heterogeneous catalysts, each with varying levels of Br doping, were synthesized using mesoporous molecular sieves (MCM-41) as a carrier and employed in the synthesis of propylene carbonate (PC) from propylene oxide (PO) and carbon dioxide (CO2). The reaction was conducted under solvent-free and additive-free conditions. Various techniques were utilized to characterize the catalysts' chemical composition, morphology, and structure. The effects of varied reaction conditions on PO conversion and PC selectivity using Ga2O3/MCM-41-0.5 catalysts were investigated. Under the reaction conditions of 120 °C, 3.5 MPa, 10 h and catalyst dosage of 2.6 wt%, the PO conversion and PC selectivity reached 99.7% and 99.1%, respectively. The catalytic impact correlates strongly with the doping amounts of Ga2O3 and Br, primarily due to the interaction of Ga2O3 with the surface of MCM-41, leading to the generation of more basic sites and, consequently, a greater abundance of alkali centers. As a nucleophilic reagent, Br functions synergistically with Ga2O3/MCM-41, augmenting the ring-opening rate of PO and improving the activation ability of CO2. The stability of the catalyst underwent evaluation, revealing a slight decrease in activity after repeated use. The reaction mechanism underlying PC synthesis catalyzed by Ga2O3/MCM-41-0.5 was speculated. [ABSTRACT FROM AUTHOR]

Mixed halide perovskites are widely investigated as emitters for efficient light‐emitting diodes owing to their excellent optoelectronic properties. Compared with red and green emissions, encouraging progress in efficiency for blue emission has only been achieved in sky‐blue region. A high Cl/Br ratio is indispensable to achieve deep‐blue emission, which often leads to pronounced halogen migration in perovskite light‐emitting diodes (PeLEDs) and thus diminished efficacy. To avoid the negative effects of excessive chloride necessary to achieve deep‐blue emission, alloyed perovskite quantum dotes (QDs) passivated by dual‐functional guanidine sulfamate are synthesized, where S═O of sulfamate coordinates with Pb, and guanidine can form N‐H‐X (Cl/Br) with halogen ions to complete passivation. As a result, deep‐blue emission is achieved for the alloyed perovskite QDs. Owing to the suppressed defects and the reduced surface electrostatic potential of the perovskite QDs film, the carrier recombination region in the PeLEDs is regulated. Finally, deep‐blue PeLEDs with a spectrally stable electroluminescence peak at 458 nm, peak external quantum efficiency of 3.65% and maximum brightness of 223 cd m−2 are realized. [ABSTRACT FROM AUTHOR]

MXenes have extensive applications due to their different properties determined by intrinsic structures and various functional groups. Exploring different functional groups of MXenes leads to improved performance or potential applications. In this work, we prepared new Ti3C2PBrx (x=0.4–0.6) MXene with phosphorus functional groups (−P) through a two‐step gas‐phase reaction. The acquisition of −P is achieved by replacing bromine functional groups (−Br) of Ti3C2Br2 in the phosphorus vapor. After −Br is replaced with −P, Ti3C2PBrx MXene shows an improved areal capacitance (360 mF cm−2) at 20 mV s−1 compared with Ti3C2Br2 MXene (102 mF cm−2). At a current density of 5 mA cm−2 after 10000 cycles, the capacitance retention of Ti3C2PBrx MXene has not decreased. The pseudocapacitive enhancement mechanism has been discovered based on the dual redox sites of the functional groups −P and Ti. [ABSTRACT FROM AUTHOR]

A hydrothermal earbon was prepared from waste turmeric residue, and its physicochemical structure was characterized by EPMA, FTIR, XRD and BET. The effects of hydrothermal carbon dosage, pH value, adsorption time and coexisting anions on Br removal from drinking water were studied by static adsorption method. The results showed that after adsorption for 60 min, the adsorption capacity of hydrothermal carbon to 5 mg/L Br was 5.51 mg/g, the removal rate was 55.12%, under the conditions of 25 °C, pH = 7 and 0.5 g/L of the dosage of hydrothermal carbon. The adsorption of Br by hydrothermal carbon fitted to Freundlich isothermal adsorption model, and its adsorption process could be better described by pseudo-second-order kinetic model. [ABSTRACT FROM AUTHOR]

A convenient route for the preparation of tetrahydropyran (THP) derivatives with a quaternary and tertiary vicinal stereocenters is reported. The atom economy acid‐catalyzed cyclization of allylsilyl alcohols provided polysubstituted tetrahydropyrans in good yields and excellent diastereoselectivities (>95 : 5). In comparison with the traditional oxymercuration procedure, this approach resulted to be more efficient in both yield and stereocontrol. [ABSTRACT FROM AUTHOR]

2‐Arylsulfonyl‐2‐azabicyclo[2.2.1]hept‐5‐enes, synthesized via the cycloaddition of chloral‐ or dichloro(phenyl)acetaldehyde N‐arylsulfonylimines to cyclopentadiene, undergo Wagner‐Meerwein rearrangement under the action of bromine or chlorine to afford 3‐polychloro‐6,7‐dyhalogenated 2‐arylsulfonylazabicyclo[2.2.1]heptanes. [ABSTRACT FROM AUTHOR]

Two-dimensional van der Waals heterostructures have good application prospects in solar energy conversion due to their excellent optoelectronic performance. In this work, the electronic structures of Sc2CF2/Sc2CCl2, Sc2CF2/Sc2CBr2, and Sc2CCl2/Sc2CBr2 heterostructures, as well as their properties in photocatalysis and photovoltaics, have been comprehensively studied using the first-principles method. Firstly, both of the three thermodynamically and dynamically stable heterostructures are found to have type-II band alignment with band gap values of 0.58 eV, 0.78 eV, and 1.35 eV. Meanwhile, the photogenerated carriers in Sc2CF2/Sc2CCl2 and Sc2CF2/Sc2CBr2 heterostructures are predicated to follow the direct Z-scheme path, enabling their abilities for water splitting. As for the Sc2CCl2/Sc2CBr2 heterostructure, its photovoltaic conversion efficiency is estimated to be 20.78%. Significantly, the light absorption coefficients of Sc2CF2/Sc2CCl2, Sc2CF2/Sc2CBr2, and Sc2CCl2/Sc2CBr2 heterostructures are enhanced more than those of the corresponding monolayers. Moreover, biaxial strains have been observed to considerably tune the aforementioned properties of heterostructures. All the theoretical results presented in this work demonstrate the application potential of Sc2CX2/Sc2CY2 (X, Y = F, Cl, Br) heterostructures in photocatalysis and photovoltaics. [ABSTRACT FROM AUTHOR]

Regioselective benzanilide bromination that generates either regioisomer from the same starting material is desirable. Herein, we develop switchable site-selective C(sp2)-H bromination by promoter regulation. This protocol leads to regiodivergent brominated benzanilide starting from the single substrate via selection of promoters. The protocol demonstrates excellent regioselectivity and good tolerance of functional groups with high yields. The utility effectiveness of this method has been well exemplified in the late-stage modification of biologically important molecules. [ABSTRACT FROM AUTHOR]

The epidermal growth factor receptor (EGFR) is a pivotal target in cancer therapy due to its significance within the tyrosine kinase family. EGFR inhibitors like AG-1478 and PD153035, featuring a 4-anilinoquinazoline moiety, have garnered global attention for their potent therapeutic activities. While pre-clinical studies have highlighted the significant impact of halogen substitution at the C3'-anilino position on drug potency, the underlying mechanism remains unclear. This study investigates the influence of halogen substitution (X = H, F, Cl, Br, I) on the structure, properties, and spectroscopy of halogen-substituted 4-anilinoquinazoline tyrosine kinase inhibitors (TKIs) using time-dependent density functional methods (TD-DFT) with the B3LYP functional. Our calculations revealed that halogen substitution did not induce significant changes in the three-dimensional conformation of the TKIs but led to noticeable alterations in electronic properties, such as dipole moment and spatial extent, impacting interactions at the EGFR binding site. The UV–visible spectra show that more potent TKI-X compounds typically have shorter wavelengths, with bromine's peak wavelength at 326.71 nm and hydrogen, with the lowest IC50 nM, shifting its lambda max to 333.17 nm, indicating a correlation between potency and spectral characteristics. Further analysis of the four lowest-lying conformers of each TKI-X, along with their crystal structures from the EGFR database, confirms that the most potent conformer is often not the global minimum structure but one of the low-lying conformers. The more potent TKI-Cl and TKI-Br exhibit larger deviations (RMSD > 0.65 Å) from their global minimum structures compared to other TKI-X (RMSD < 0.15 Å), indicating that potency is associated with greater flexibility. Dipole moments of TKI-X correlate with drug potency (ln(IC50 nM)), with TKI-Cl and TKI-Br showing significantly higher dipole moments (>8.0 Debye) in both their global minimum and crystal structures. Additionally, optical spectral shifts correlate with potency, as TKI-Cl and TKI-Br exhibit blue shifts from their global minimum structures, in contrast to other TKI-X. This suggests that optical reporting can effectively probe drug potency and conformation changes. [ABSTRACT FROM AUTHOR]

Polyethylene terephthalate (PET) foams have the characteristics of being lightweight and high strength, as well as offering good heat resistance, minimal water absorption, etc., and they have been widely used in the wind power field. In addition, they are being promisingly applied in automotive, rail, marine, construction, and other related fields. Therefore, the flame retardancy(FR) of PET foams is an issue that requires investigation. The addition of flame retardants would affect the chain extension reaction, viscoelasticity, and foamability of PET. In this study, zinc diethyl hypophosphite (ZDP) and decabromodiphenylethane (DBDPE) were used to form a synergistic FR system, in which ZDP is an acid source and DBDPE is a gas source, and both of them synergistically produced an expanded carbon layer to improve the flame retardancy of PET foams. The ratio of ZDP and DBDPE is crucial for the carbon yield and the expansion and thermal stability of the char layers. At the ZDP/DBDPE ratios of 9/3 and 7/5, the thickness of the char layers is about 3–4 mm, the limiting oxygen index (LOI) values of FR modified PET are 32.7% and 33.6%, respectively, and the vertical combustion tests both reached the V-0 level. As for the extruded phosphorous/bromine synergism FR PET foams, ZDP/DBDPE ratios of 3:1 and 2:1 were applied. As a result, the vertical combustion grade of foamed specimens could still reach V-0 grade, and the LOI values are all over 27%, reaching the refractory grade. [ABSTRACT FROM AUTHOR]

Ligand steric hindrance and electronic effects play a crucial role in late-transition metal-catalyzed olefin polymerization. In this research, a series of o-aryl halogenated α-diimine ligands bearing bulky dibenzhydryl substituents, along with their corresponding nickel catalysts, have been synthesized and thoroughly characterized. The nickel catalysts demonstrated very high activity in ethylene polymerization, achieving a high rate of up to 107 g mol−1 h−1. The produced polyethylenes displayed a broad spectrum of molecular weights (12.2–871.7 kg mol−1) but maintained consistent branching densities (50–82/1000 C) when polymerized at a fixed temperature with different nickel catalysts. Notably, the polymerization temperature has a significant influence on both the molecular weight and branching density of the resulting polyethylene. Higher temperatures led to the formation of polyethylenes with lower molecular weights and increased branching densities. Interestingly, the o-aryl halogens significantly impact the molecular weight of the polyethylene. The size of the halogen substituents primarily determines the molecular weight of the polyethylene. However, in terms of branching density, the steric and electronic effects of these substituents appear to counteract each other. In addition, the branched high molecular weight polyethylenes from the bromine and chlorine substituted nickel catalysts are excellent polyethylene thermoplastic elastomers with high strain at break values (688–2478%) and high strain recovery values (42–62%). [ABSTRACT FROM AUTHOR]

Octahedral closo‐1,2‐Pn2B4Br4 (Pn=P, As) molecules react with tetrahydrothiophene (THT), regarded as a soft base, much slower than with tetrahydrofuran (THF), considered a hard base. Namely, the reaction begins with only Pn=P at temperatures above 140 °C; 4‐Br(CH2)4S‐closo‐1,2‐P2B4Br3 has been detected as the first product resulting from the cleavage and insertion of a thiobutylate group into the B−Br bond. Unlike in the reaction with THF, the addition of a second THT moiety has not been observed. Conversely, also starting from 140 °C, conjuncto‐3,3'‐(1,2‐Pn2B4Br3)2 has been found as the final product of the reaction, which indicates the presence of 3‐Br(CH2)4S‐closo‐1,2‐P2B4Br3 as another intermediate during the conversion. A computational examination has revealed that it occurs through a pentagonal pyramidal stationary point as an additional intermediate, the latter of which serves as the crucial structural assembly for the thermal conversion that produces the conjuncto motif. Computations of the energy balance and 11B and 31P NMR chemical shifts are in agreement with experimental observations. This reaction is made possible by the presence of σ‐holes on the bromine atoms. In addition, the presence of the σ‐holes on the pnictogens has enabled ESI‐MS to detect various anions appearing during earlier and current syntheses. [ABSTRACT FROM AUTHOR]

Lithium trichlate, Li[Cl3CSO3] ⋅ 2H2O (triclinic, P1‾ ${P\bar 1}$ , Z=2, a=630.29(3) pm, b=630.65(3) pm, c=1246.10(6) pm, α=100.657(2)°, β=97.813(2)°, γ=107.994(2)°) was obtained from the reaction of (H5O2)[Cl3CSO3] and LiOH in aqueous solution. Similarly, colourless single crystals of the tribrate Li[Br3CSO3] ⋅ 2H2O (triclinic, P1‾ ${P\bar 1}$ , Z=4, a=634.65(4) pm, b=636.83(4) pm, c=2496.8(2) pm, α=83.518°, β=86.081(5)°, γ=72.061(5)°) form in the reaction of aqueous Br3CSO3H and LiOH. The acid (H5O2)[Cl3CSO3] was obtained from the chlorination of CS2, followed by oxidation of the intermediate Cl3CSCl with H2O2. The bromo derivative Br3CSO3H has been prepared by bromination of phenylsulfonate with KOBr and subsequent ion exchange of the obtained potassium salt. Both lithium compounds exhibit molecular dimers according to {Li2(X3CSO3)2/1(H2O)2/1(H2O)2/2} with the Li+ ions in tetrahedral coordination of oxygen atoms. The difference in the crystal structures result from the variation of the orientation of the dimers with respect to each other. The experimental findings for the dimers are in good agreement with DFT calculations. [ABSTRACT FROM AUTHOR]

The reactions of triflamide with camphene in nitriles in the presence of N-bromosuccinimide (NBS) and N-iodosuccinimide (NIS) have been studied. The reactions in isobutyronitrile led to the formation of a number of products, including dibromide, camphenol, bromoamidation product, and the corresponding amidines. Two isomeric benzamidines were obtained in benzonitrile in the presence of NBS. One of these was the skeletal rearrangement product, and the other retained the initial structure. The reaction of camphene with NIS in benzonitrile produced a similar mixture of isomers containing iodine instead of bromine. [ABSTRACT FROM AUTHOR]

A group of hypothetical compounds Mg2NA (A = F, Cl, Br, I) with the antichalcopyrite structure is considered. Optimized geometries, structures and compositions of the band spectra at all high-symmetry points of the first Brillouin zone are determined for all compounds. A qualitative and quantitative analysis of chemical bonds is performed using electron density distributions, the electron localization function, and Wannier functions. [ABSTRACT FROM AUTHOR]

A cocrystal of 2,3,5,6-tetramethylpyrazine and 1,3,4,5-tetrabromo-2,6-difluorobenzene has been prepared and its crystal structure has been determined via single-crystal X-ray diffraction. Infinite chains of roughly coplanar donor and acceptor molecules are held together by two crystallographically distinct and highly linear Br···N halogen bonds. Four further crystallographically distinct Br···Br halogen bonds are also observed. Each of the two Br atoms in the 3 and 5 positions on the benzene ring acts simultaneously as a halogen bond donor and acceptor to two additional bromines on two neighbouring 1,3,4,5-tetrabromo-2,6-difluorobenzene molecules. These halogen bonds are also classified as type II halogen-halogen contacts. As a result of these contacts, a staggered herringbone arrangement of the infinite chains results. These structural features are shown to be consistent with computed molecular electrostatic potential and Hirshfeld surfaces. The insights gained through this analysis imply that additional systematic variations in the substitution motifs of aromatic halogen bond donors may lead to new structures and properties. As part of this work, a single-crystal X-ray structure of 1,3,4,5-tetrabromo-2,6-difluorobenzene of moderate quality is also reported. The single-crystal X-ray diffraction structure of a 1:1 cocrystal of 2,3,5,6-tetramethylpyrazine and 1,3,4,5-tetrabromo-2,6-difluorobenzene is reported. Bromine-nitrogen halogen bonds link the two types of molecules together, forming infinite chains. Bromine-bromine halogen bonds (type II contacts) between aromatic molecules stabilize a herringbone-like packing arrangement. [ABSTRACT FROM AUTHOR]

The migration and transformation of bromine in the pyrolysis process of copper-containing glass fiber resin (CGFR) under microwave heating have been studied, and the pyrolysis products analyzed. With the increase of microwave power, the solid-phase yield and the bromine content in the solid-phase product showed a trend of first decreasing and then increasing. Under the optimized conditions (700°C, 1000 W, 60 min), the solid yield was 74.41%, the bromine content in the solid product was 78 ppm, and the removal rate of bromine was 14.19% higher than that of conventional pyrolysis. Bromine mainly exists in organic form and is encapsulated in CGFR polymers. Microwave pyrolysis can heat the CGFR as a whole, promote the release of bromine in these organic inclusions, and ultimately improve the removal rate of bromine. However, the higher microwave power will cause the CGFR to violently pyrolyze, and the organic matter will carbonize, which will hinder the release of bromine. In this study, the migration and transformation mechanism of bromine in microwave pyrolysis of CGFR has been proposed, which proves that microwave pyrolysis plays a positive role in the recovery process of CGFR, improved its recovery and utilization efficiency. [ABSTRACT FROM AUTHOR]

The total synthesis of alternatamines B and D is outlined. Alternatamine B demonstrates moderate antibacterial activity across a broad spectrum of bacteria. Both alternatamines B and D feature an intriguing 5,6‐dibromoindole skeleton, derived from a four‐step sequence starting with 3,4‐dibromoaniline and achieving a total yield of 48 %. The key steps involve: (a) functional group modifications, including iodination, of 3,4‐dibromoaniline with two bromine substituents to obtain the Sonogashira precursor; (b) indole synthesis through Sonogashira coupling and 5‐endo‐dig cyclization; (c) carbon chain extension and introduction of the nitrogen atom at the C3 of the indole. Subsequently, the tryptamine analogue was coupled with an L‐leucine derivative through amide bond formation after deprotection, yielding alternatamide D. The first total synthesis of alternatamine B was also achieved by selectively introducing a bromine substituent at the C2 of the indole, employing optimal bromination conditions. [ABSTRACT FROM AUTHOR]

Pseudomonas aeruginosa is a common pathogen associated with recreational water facilities and poses risks to public health. However, data on the prevalence of P. aeruginosa in tourist destinations like the Canary Islands, Spain, remain limited. We assessed P. aeruginosa prevalence in 23 tourist facilities from 2016 to 2019. Compliance with water quality standards was evaluated, and 3962 samples were collected and analyzed. We examined different types of recreational water installations, including outer swimming pools, whirlpools, and cold wells. Of the sampled facilities, 31.2% did not comply with the current legislation's parametric values, mainly due to inadequate disinfectant levels, water temperature, and P. aeruginosa presence. The prevalence of P. aeruginosa was 4.8%, comparable to some European countries but lower than others. Cold wells displayed the highest non-compliance rate (89.2%) and yet exhibited a lower P. aeruginosa prevalence (1.9%) than outer swimming pools and whirlpools. Children's presence did not significantly impact P. aeruginosa contamination. Chlorine-based disinfectants are more effective than bromine-based ones in controlling P. aeruginosa. Regional variability in contamination was observed, with Fuerteventura showing lower colonization rates. Disinfectant levels play a critical role in P. aeruginosa control, and maintaining adequate levels is essential, particularly in bromine-treated installations. Our findings provide valuable insights into the prevalence and distribution of P. aeruginosa in recreational waters within tourist facilities. Tailored strategies are needed to ensure water safety in different Spanish regions. Continued monitoring and assessment, combined with artificial intelligence and machine learning, will enable the implementation of targeted interventions to protect the health of recreational water users. [ABSTRACT FROM AUTHOR]