Publications related to Halogens (10,000)
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Over the last 20 years, all states within the US have required all cigarettes sold to be “fire safe” or “fire standards compliant” meaning that they must pass ASTM standard E2187. Though these cigarettes are designed to self-extinguish, there have been recent studies suggesting that these “fire safe” cigarettes (FSCs) can still ignite mattresses an...
This study investigates the influence of relativistic effects on some atomic properties of the halogen group and gold atoms, including their ions (±1). The analysis covers radii, orbital’s energy, first and second ionization energies, electron affinity, and polarizability. The study confirms that the p1/2 orbitals contract under relativistic effect...
In the present work, nine ‘defect’ perovskites with the chemical formula A2ZrX6 have been studied, where the A-site cations are a methylammonium cation, formamidinium cation, and trimethyl-sulfonium cation and the X-site anions are halogen, X = Cl, Br, and I. We employ periodic DFT calculations using GGA-PBE, MBJ, HSEsol, and HSE06 functionals. All...
The regularities of crystal structure organization were studied in a series of para - and ortho -halogenanilines using an approach based on comparison of interaction energies between molecules calculated by an ab initio method. The halogen substituent position in anilines significantly affects intermolecular interactions, differing between para - a...
This study aimed to synthesize sensitizer molecules with high therapeutic efficacy using a new indium phthalocyanine (InPc) with halogen substituents and novel supramolecular hybrids containing graphene quantum dots (GQDs). 4‐Tetra‐(2‐bromo‐4‐methylphenol) phtalocyaninato indium(III) chloride was immobilized via π–π stacking interaction on GQDs fun...
A halobenzene molecule contains several sites that are capable of acting in an electron‐donating capacity within a H−bond. One set of such sites comprise the lone electron pairs of the halogen (X) atoms on the periphery of the ring. The π‐electron system above the ring plane can also fulfill this function in many cases. DFT calculations are applied...
Aqueous Zn‐halogen batteries (Zn‐I2/Br2) suffer from grievous self‐discharge behavior, resulting in irreversible loss of active cathode material and severe corrosion of zinc anode, which ultimately leads to rapid battery failure. Herein, an entrapment‐adsorption‐catalysis strategy is reported, leveraging Zn─Mn atom pairs‐modified glass fiber separa...
Chitosan/clay materials derived from periwinkle shells and clay soil at a 50:50 ratio were prepared as adsorbents, characterized, and used for the adsorption of CO 2 from flue gas at elevated temperatures (500°C - 5000°C) in a fixed bed column (1.5 m in length and 0.02 m in internal diameter). The flue gas, with a composition of Methane (0.003), Et...
Perovskite single crystals have garnered significant attention due to their impressive properties in optoelectronic applications, including long carrier diffusion lengths, low trap‐state densities, and enhanced stability. Methylamino lead halide perovskite (MAPbX3, where X is a halogen such as Cl, Br, or I) is a notable example of a metal halide pe...
Lead‐free bismuth halogen perovskites have emerged as a promising candidate for high‐performance X‐ray detection, owing to their unique properties of bulk resistivity, significant X‐ray absorption capabilities and diminished ion migration. Herein, using the facile low‐temperature solution method, we obtained a large‐size single crystal of (guanidin...
In this paper we study a series of solid iron(II)‐triazole spin crossover complexes of the formula [Fe(NH2trz)3]Br2(x−1)Cl2x, where the counterions bromide and chloride are present in the same structure in different ratios. Thus, the spin transition temperature also changes in the temperature range between the pure complexes [Fe(NH2trz)3]Br2 and [F...
The role of halogen bonding (HaB) in the reactions of N-chlorosuccinimide (SimCl), a versatile reagent in organic synthesis, was investigated through experimental and computational analyses of its interactions with halides. The reactions of SimCl with Br− or I− resulted in the crystallization of HaB complexes of chloride with N-iodosuccinimide (Sim...
Bromide–chloride mixed perovskites have garnered significant attention as a direct and efficient material for achieving pure-blue emission. However, the complex problem of halide migration in mixed halide perovskites presents a significant obstacle to achieving stable electroluminescence (EL) spectra. Here, we investigate the mechanism of partially...
We use trace gas profiles from Atmospheric Chemistry Experiment ‐ Fourier Transform Spectrometer (ACE‐FTS) satellite measurements and the TOMCAT three‐dimensional chemical transport model to diagnose stratospheric trends in O3, HCl and N2O. We find that the 2004–2021 ACE‐FTS trends exhibit a clear lower stratosphere (LS) interhemispheric asymmetry...
Using first‐principles G0W0 (G0 is one‐electron Green’s function and W0 is the dynamical screening Coloumb potential) coupled Bethe–Salpeter equation (BSE) calculations with spin‐orbit coupling, exceptionally strong excitonic effects are identified in several bismuth‐based vacancy‐ordered mixed halide double perovskites. These perovskites are therm...
Alternative to complex labelling of resorcinarene hosts with redox-active probes, noncovalent complex formation offers a unique avenue toward bifunctional hosts, which posses redox centers to transduce an electrochemical signal as well as maintaining a guest recognition site. Herein, N-alkyl ammonium resorcinarene halides (NARXs) hosts were evaluat...
Recently, organic‐inorganic hybrid metal halides (OIHMs) have been effective white light emitters. Still, the toxicity and instability of lead halides limit their applications. Sb has a relatively similar structure to Pb making it a better substitution. In this work, we synthesized zero‐dimensional antimony‐based OIMHs (BTBAC)2SbCl5 and (BTBAB)2SbB...
Perovskite light‐emitting diodes (PeLEDs) have demonstrated significant potential in the display sector, attributed to their wide color gamut, narrow emission spectra, and cost‐effectiveness. Despite the rapid advancements in red and green PeLEDs, the attainment of high brightness and high external quantum efficiency (EQE) for blue PeLEDs remains a...
In this paper, a series of novel quinazoline-4(3H)-one-2-carbothioamide derivatives (8a–p) were designed and synthesized via the Wilgerodt–Kindler reaction between 2-methylquinazoline-4-one 10 and amines using S8/DMSO as the oxidizing system. Their characteristics were confirmed by IR, NMR, HRMS spectra, and their melting point. These novel derivat...
This work combines halogen and chalcogen bonding. Short, polarity directed C−X⋅⋅⋅Ch (X=Br or I, Ch=Se or Te) contacts were prepared by in situ low‐temperature cocrystallization of liquid mixtures of neutral pentafluorohalogenobenzenes C6F5X and dimethyl chalcogenides Me2Ch. Solid‐state structures of Me2Se and Me2Te were determined 150 and 125 years...
Potential energy curves (PECs) for the spin-free (ΛS) and spin–orbit (Ω) states associated with the four lowest-lying dissociation channels of Na2 and K2 were calculated at the SA-CASSCF/SO-CASPT2/aug-cc-pwCVQZ-DK level. The PECs of Na2 were consistent with the experimental data and with the FS-CCSD (2,0) calculations, reproducing the double-well a...
Molecular recognition mediated by σ‐hole interactions is enhanced as the electrostatic potential at the σ‐hole becomes increasingly positive. Traditional methods to strengthen σ‐hole donor ability of atoms such as halogens often involve covalent modifications, such as, introducing electron‐withdrawing substituents (neutral or positively charged) or...
A detailed study of the X ...N ( X = I, Br) halogen bonds in complexes formed by an extended set of substituted pyridines with D — X molecules ( D = X , CN) is reported here. The nature of these interactions has been investigated at different (MP2 and DFT) levels of theory through Bader's quantum theory of atoms in molecules (QTAIM) and Pendás' int...
In the past few years, the direct activation of organohalides by ligated boryl radicals has emerged as a potential synthetic tool for cross-coupling reactions. In most existing methods, ligated boryl radicals are accessed from NHC-boranes or amine-boranes. In this work, we report a new photocatalytic platform by modular assembly of readily availabl...
A transition‐metal‐free oxidative method to synthesize substituted furans from β‐ketoanilides and vicinal diols was reported. This approach accommodates a wide range of functional groups (e. g., halogens, methoxy, methyl, nitro) and enables the regioselective formation of 2,3‐disubstituted and 2,3,5‐trisubstituted furans via base‐promoted oxidative...
Background: A total of 348 pesticides from different chemical families (carbamates, organochlorines organophosphorus compounds, pyrethroids, triazines and miscellaneous) were investigated in the context of their cornea permeability and potential to cause eye corrosion. Methods: Multivariate models of cornea permeability based on compounds whose cor...
Reductive dehalogenation represented a straightforward way to the breakage of carbon‐halogen bonds, exerting great significance in organic synthesis and potential in environmental decontamination. Riboflavin, a small molecular, photosensitive, and redox‐responsible coenzyme in both oxidases and reductase, has inspired various biological and biomime...
Since the concept of single‐atom catalysts (SACs) was first proposed in 2011, related research has grown exponentially, establishing SACs as a highly active research field. Compared to conventional supported nanoparticle catalysts, SACs have attracted significant attention due to their theoretically highest atomic utilization efficiency and tunable...
Visible light, as an efficient and renewable resource, has gained significant attention in organic synthesis due to its mild, inexpensive, and environmentally friendly nature. Among the various photocatalytic processes, hydrogen atom transfer (HAT) has become a crucial mechanism for the activation of C−H bonds, with a particular focus on the functi...
Recent studies have revealed that halogen radicals (Cl, Br, and I) significantly influence atmospheric oxidation capacity, affecting O3 formation or destruction. However, understanding of halogen chemistries remains limited. To better investigate atmospheric halogen chemistries, we incorporated halogen processes into the Community Multi-scale Air Q...
Wide‐bandgap perovskite solar cells, which are essential for tandem photovoltaics, easily suffer from open‐circuit voltage (VOC) losses due to challenges in suppressing halogen heterogeneity and defect‐related nonradiative recombination in the active layers. Herein, a multifunctional fluorine‐containing additive of 8‐pentafluorobenzyloxy quinoline...
The Orange Carotenoid Protein (OCP) is a unique water-soluble photoactive protein that plays a critical role in regulating the balance between light harvesting and photoprotective responses in cyanobacteria. The challenge in understanding OCP´s photoactivation mechanism stems from the heterogeneity of the initial configurations of its embedded keto...
Successive tuning of electronic, optical and lipophilic characteristics of adamantane molecules are obtained by various halogen substitutions at bridgehead and bridge positions of adamantane. In accordance with this, surface passivated halo adamantanes and dodecahalo adamantanes exhibit impressive tuning of transport properties. In all molecular co...
Fluvoxamine (FXM) is a well-known selective serotonin reuptake inhibitor (SSRI) for treating depression and has recently been repurposed for efficacious treatment of coronavirus disease 2019. Although cyclodextrin (CD) encapsulation effectively improves the physicochemical properties of structurally diverse SSRIs, the molecular understanding of the...
Hybrid halide perovskites (HHPs) have attracted significant attention due to their remarkable optoelectronic properties that combine the advantages of low-cost, effective fabrication methods of organic−inorganic materials. Notably, low-dimensional hybrid halide perovskites including two-dimensional (2D) layers and one-dimensional (1D) chains are re...
Renewable energy‐driven electrochemical CO2 reduction has emerged as a promising technology for a sustainable future. However, achieving efficient production of storable liquid fuels at ampere‐level current densities remains a significant hurdle in the large‐scale implementation of CO2 electroreduction. Here we report a novel catalytic electrode co...
The development of new protocols for stereospecific and stereoselective halogenation transformations by mild reaction conditions is a highly desirable research target for the chemical and pharmaceutical industries. Following the straightforward methodology for directly transforming a wide scope of alcohols to alkyl bromides and chlorides using subs...
Computational analysis of nine designs of triphenylamine-based sensitizers with donator-π-bridge-acceptor (D-π-A) structure for dye-sensitized solar cells (DSSC) was carried out via density functional theory (DFT). The purpose of this work was the modification of dye CP-II to improve the properties in DSSC with a series of changes using halogens li...
Despite their impressive ability to generate high-quality and fluent text, generative large language models (LLMs) also produce hallucinations: statements that are misaligned with established world knowledge or provided input context. However, measuring hallucination can be challenging, as having humans verify model generations on-the-fly is both e...
CsPb(Br1−xIx)3, a mixed-halide all-inorganic perovskite, is a promising light-emitting diode (LED) material due to its impressive performance. It has been demonstrated that the mixing parameter x of halogen composition significantly influences the luminescence efficiency of CsPb(Br1−xIx)3. However, the underlying microscopic mechanisms remain uncle...
A visible‐light‐mediated strategy is reported for the direct synthesis of polychlorinated vicinal diaryl alkanes from aryl alkenes and chloroform. In this approach, two haloalkyl radicals generated from chloroform via halogen atom transfer (XAT) and direct single electron transfer (SET) within the same photoredox catalysis cycle enable the 1,4‐dich...
Ethers are high value organic compounds widely applied in chemical industry, natural products, material, pharmaceuticals, argochemicals, as well as modern organic synthesis. Herein, we report an adaptive TFA-catalyzed cross-coupling of alcohols with various oxygen nucleophiles (nitro-, halogen-, sulfur-, nitrogen-, aryl-, and alkynyl-substituted al...
Background: In the era of resistance, the design and search for new “small” molecules with a narrow spectrum of activity that target a protein or enzyme specific to a certain bacterium with high selectivity and minimal side effects remains an urgent problem of medicinal chemistry. In this regard, we developed and successfully implemented a strategy...
Visible‐light absorbing metal‐free organic dyes are of increasing demand for various optoelectronic applications because of their great structure‐function tunability through chemical means. Several dyes also show huge potential in triplet photosensitization, generating reactive singlet oxygen. Understanding the structure‐property relationships of m...
α-Halo borides are generally constructed via Matteson homologation, and the synthesis of both fluorinated and functionalized ambiphilic boronates is challenging and has received inadequate attention. Herein, we describe the N-methyliminodiacetyl boronate [B(MIDA)]-directed halogenation of alkenes via a complementary sequence involving fluoroalkyl r...
Understanding the oxygen evolution reaction (OER) mechanism is pivotal for improving the overall efficiency of water electrolysis. Despite methylammonium lead halide perovskites (MAPbX3) have shown promising OER performance due to their soft‐lattice nature that allows lattice‐oxygen oxidation of active α‐PbO2 layer surface, the role of A‐site MA or...
Lead‐halide perovskites are a new class of semiconductor materials that have excellent optoelectronic properties and can be easily transformed into bright luminescent colloidal nanocrystals. These characteristics bring great prospects for the development of high‐efficiency optical devices. These materials possess unique anion‐exchange properties th...
Hexabrominated meso‐(p‐tolyl) 3‐pyrrolyl BODIPY was regioselectively synthesized by treating meso‐(p‐tolyl) 3‐pyrrolyl BODIPY with eight equivalents of Br2 in CH2Cl2 under inert atmosphere at room temperature. Five different 5,6,7,9,10,11‐hexaarylated meso‐(p‐tolyl) 3‐pyrrolyl BODIPYs were synthesized by treating 5,6,7,9,10,11‐hexabromo meso‐(p‐tol...
This study examined how temperature, cheese mass and moisture content impact moisture loss rate in various cheeses during baking. Understanding these factors is essential for determining the browning properties of cheese during baking. Eight cheese types, differing in moisture content, were baked at 100–200 °C in a halogen moisture analyzer, and mo...
Tuning broad emission in 2D Pb–Sn halide perovskites (HPs) is essential for advancing optoelectronic applications, particularly for color‐tunable and white‐light‐emitting devices. This broad emission is linked to structural factors, such as defects and phase segregation of the Pb component within the Pb–Sn system, which are strongly influenced by t...
Auxetic materials hold tremendous potential for many advanced applications, but candidates are quite scarce, especially at two dimensions. Here, we focus on two-dimensional (2D) metal dichalcogenides and dihalides with the chemical formula MX2 by screening structures sharing the P4̄m2 space group among 330 MX2 compounds from the computational 2D ma...
Reactive halogens catalytically destroy O3 and therefore affect (1) stratospheric O3 depletion and (2) the oxidative capacity of the troposphere. Reactive halogens also partition into the aerosol phase, but what governs halogen-aerosol partitioning is poorly constrained in models. In this work, we present global-scale measurements of non-sea-salt a...
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2D hybrid perovskites have attracted great interest due to their promising potential in photodetectors. The phase structure, dielectric, and excitonic properties in 2D perovskites play a pivotal role in the performance of the corresponding optoelectronic device. Here a lattice anchoring method is demonstrated to boost carrier mobility in 2D perovsk...
2,2′‐Thio‐bis(4,6‐dichlorophenol), namely bithionol, is a small molecule endowed with a multifaceted bioactivity. Its peculiar polychlorinated phenolic structure makes it a suitable candidate to explore its potentialities in establishing interaction patterns with enzymes of MedChem interest, such as the human carbonic anhydrase (hCA) metalloenzymes...