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Search results for: MOLECULAR ANIONS
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Anion–water interactions of weakly hydrated anions: molecular dynamics simulations of aqueous NaBF4 and NaPF6
PublicationIn aqueous ionic solutions, both the structure and the dynamics of water are altered dramatically with respect to the pure solvent. The emergence of novel experimental techniques makes these changes accessible to detailed investigations. At the same time, computational studies deliver unique possibilities for the interpretation of the experimental data at the molecular level. Here, using molecular dynamics simulations, we demonstrate...
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Vibrational Quenching of Optically Pumped Carbon Dimer Anions
PublicationCareful control of quantum states is a gateway to research in many areas of science such as quantum information, quantum-controlled chemistry, and astrophysical processes. Precise optical control of molecular ions remains a challenge due to the scarcity of suitable level schemes, and direct laser cooling has not yet been achieved for either positive or negative molecular ions. Using a cryogenic wire trap, we show how the internal...
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Investigation of rotational state-changing collisions of C2N− ions with helium
PublicationThe cross sections for rotational inelastic collisions between atoms and a molecular anion can be very large, if the anion has a dipole moment. This makes molecular anions very efficient in cooling atomic gases. We address rotational inelastic collisions of Helium atoms with the molecular anion C2N–. Here we present preliminary calculations of the potential energy surface.
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Rotational state-changing collisions of C2H− and C2N− anions with He under interstellar and cold ion trap conditions: A computational comparison
PublicationWe present an extensive range of quantum calculations for the state-changing rotational dynamics involving two simple molecular anions that are expected to play some role in the evolutionary analysis of chemical networks in the interstellar environments, C2H− (X1Σ+) and C2N− (X3Σ−), but for which inelastic rates are only known for C2H−. The same systems are also of direct interest in modeling selective photo-detachment experiments...
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A dipole-driven path for electron and positron attachments to gas-phase uracil and pyrimidine molecules: a quantum scattering analysis
PublicationElectron and positron scattering processes in the gas-phase are analysed for uracil and pyrimidine molecules using a multichannel quantum approach at energies close to threshold. The special effects on the scattering dynamics induced by the large dipole moments in both molecules on the spatial features of the continuum leptonic wavefunctions are here linked to the possible bound states of the Rydberg-like molecular anions or ‘positroned’...
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Unusual Influence of Fluorinated Anions on the Stretching Vibrations of Liquid Water
PublicationInfrared (IR) spectroscopy is a commonly used and invaluable tool in the studies of solvation phenomena in aqueous solutions. Concurrently, ab initio molecular dynamics (AIMD) simulations deliver the solvation shell picture at a molecular detail level and allow for a consistent decomposition of the theoretical IR spectrum into underlying spatial correlations. Here, we demonstrate how the novel spectral decomposition techniques...
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Electron-Induced Decomposition of Uracil-5-yl O-(N,N-dimethylsulfamate): Role of Methylation in Molecular Stability
PublicationThe incorporation of modified uracil derivatives into DNA leads to the formation of radical species that induce DNA damage. Molecules of this class have been suggested as radiosensitizers and are still under investigation. In this study, we present the results of dissociative electron attachment to uracil-5-yl O-(N,N-dimethylsulfamate) in the gas phase. We observed the formation of 10 fragment anions in the studied range of electron...
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Dissociation of furan-2-carboxylic acid by low energy electrons
PublicationElectron attachment to molecular target can lead to a variety of negative fragment ions. We experi- mentally probe the main dissociative electron attachment channels in furan-2-carboxylic acid (C3H3O2 − COOH) - a molecular target composed of two important structural units: a furan ring and a carboxylic group. In our studies we utilise nearly mono-energetic electrons at electron energies from 0 eV up to 15 eV. Our detection setup...
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A first-principles study of electron attachment to the fully hydrated bromonucleobases
PublicationDegradation mechanism of four brominated nucleobases (BrX), potential DNA radiosensitizers, is studied in explicit water solution, using ab initio molecular dynamics. Several fs long dynamics is needed to localize an electron on the nucleobase. Produced by electron attachment BrX anion radical degrades through the bromide anion abstraction, barrier-free (purines) or with low barrier (pyrimidines), to a reactive nucleobase radical....
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Visible light photocatalytic activity of ionic liquid-TiO2 spheres: effect of the ionic liquid's anion structure
PublicationThe effect of the ionic liquid’s (IL) anion type ([BIMIM][X], where X= [Br], [PF6] or [OctSO4]) and content on the morphology, surface properties and photoactivity of TiO2 obtained by solvothermal method has been systematically investigated. Our results revealed that the presence of [Br], [OctSO4] anions favors formation of anatase phase, while presence of [PF6] anion causes formation of mixture of anatase and Ti(OH)PO4 phases....
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Effect of Aromatic System Expansion on Crystal Structures of 1,2,5-Thia- and 1,2,5-Selenadiazoles and Their Quaternary Salts: Synthesis, Structure, and Spectroscopic Properties
PublicationRational manipulation of secondary bonding interactions is a crucial factor in the construction of new chalcogenadiazole-based materials. This article reports detailed experimental studies on phenanthro[9,10-c][1,2,5]chalcogenadiazolium and 2,1,3-benzochalcogenadiazolium salts and their precursors. The compounds were synthesized, characterized employing NMR and UV-Vis spectroscopy. TD-DFT calculations were also performed. The influence...
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Recognition and sensing of anions
PublicationMolecular ion recognition is one of the most intensively studied areas of supramolecular technology. The reason for this is the essential role that ions play in many biological as well as industrial processes. On the other hand, however, it has been proved that ions can have a negative impact on human health and the environment. For these reasons, it is extremly important to develop rapid and simple methods allowing the determination...
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Electron-Induced Decomposition of 5-Bromo-4-thiouracil and 5-Bromo-4-thio-2′-deoxyuridine: The Effect of the Deoxyribose Moiety on Dissociative Electron Attachment
PublicationWhen modified uridine derivatives are incorporated into DNA, radical species may form that cause DNA damage. This category of molecules has been proposed as radiosensitizers and is currently being researched. Here, we study electron attachment to 5-bromo-4-thiouracil (BrSU), a uracil derivative, and 5-bromo-4-thio-20 -deoxyuridine (BrSdU), with an attached deoxyribose moiety via the N-glycosidic (N1-C) bond. Quadrupole mass spectrometry...
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Density, sound velocity, viscosity, and refractive index of new morpholinium ionic liquids with amino acid-based anions: Effect of temperature, alkyl chain length, and anion
PublicationIn this work, room temperature synthesis of twenty new ionic liquids (ILs) based on the N-alkyl-N-methylmorpholinium ([Mor1,R], R = 2, 3, 4, 6, 8) cation and N-acetyl-L-amino acid anions (L-alaninate, L-valinate, L-leucinate, L-isoleucinate) was described. The synthesized ILs were characterized by various spectroscopic techniques and high-resolution mass spectrometry. Furthermore, density (ρ), sound velocity (v), viscosity (η)...
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Intramolecular Proton Transfer in the Radical Anion of Cytidine Monophosphate Sheds Light on the Sensitivities of Dry vs Wet DNA to Electron Attachment-Induced Damage
PublicationSingle-strand breaks (SSBs) induced via electron attachment were previously observed in dry DNA under ultrahigh vacuum (UHV), while hydrated electrons were found not able to induce this DNA damage in an aqueous solution. To explain these findings, crossed electron-molecular beam (CEMB) and anion photoelectron spectroscopy (aPES) experiments coupled to density functional theory (DFT) modeling were used to demonstrate the fundamental...
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Relatively high-Seebeck thermoelectric cells containing ionic liquids supplemented by cobalt redox couple
PublicationMeanwhile no general and reliable equation determining the Seebeck coefficient (S e ) and involving electro-chemical reaction effects was derived for solutions. We reported the database of 15,000 ionic liquids supplemented by three different redox couple systems: 0.01 mol/l Co 3+/2+ (bpy) 3 , 0.01 mol/l I 3-/3I- and 0.2 mol/l 3- /3I- , and the corresponding estimated Seebeck coefficients. We also reported methods for estimating...
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Predicting the viscosity and electrical conductivity of ionic liquids on the basis of theoretically calculated ionic volumes
PublicationSelected physical properties of the ionic liquids might be quantitatively predicted based on the volumes of the ions these systems are composed of. It is demonstrated that the ionic volumes calculated using relatively simple theoretical quantum chemistry methods can be utilised to estimate the viscosities and electrical conductivities of various commonly used ionic liquids. The fitting formulas of the exponential form are offered...
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Towards an understanding of the nature of superhalogen anions: anab initiostudy of the system
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Anionic states of C6Cl6 probed in electron transfer experiments
PublicationThis is the first comprehensive investigation on the anionic species formed in collisions of fast neutral potassium (K) atoms with neutral hexachlorobenzene (C6Cl6) molecules in the laboratory frame range from 10 up to 100 eV. In such ion-pair formation experiments, we also report a novel K+ energy loss spectrum obtained in the forward scattering giving evidence of the most accessible electronic states. The vertical electron affinity...
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Surface active fatty acid ILs: Influence of the hydrophobic tail and/or theimidazolium hydroxyl functionalization on aggregates formation
PublicationNine structurally-related fatty acid ionic liquids have been prepared and their thermal behavior as well as their ability to self-assemble in water has been investigated. The thermal properties were studied by thermal gravimetric analysis (TGA) and differential scanning calorimetry (DSC), while the aggregation behavior was analyzed by tensiometry, isothermal titration calorimetry (ITC), conductometry, dynamic light scattering (DLS),...
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User-assisted methodology targeted for building structure interpretable QSPR models for boosting CO2 capture with ionic liquids
PublicationTask-specific ionic liquid (IL) is an emerging class of compounds that may be environmentally friendly. Properly selected, these compounds may be green alternative to amine solutions and can replace them in post-combustion carbon dioxide (CO2) capture processes on an industrial scale. However, owing to the vast diversity of ions and their possible combinations, laboratory research is time consuming and expensive. Therefore, computational...
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Photoresponsive, amide-based derivative of embonic acid for anion recognition
PublicationThe synthesis and ion-binding properties of amide-based derivative of embonic acid andp-aminoazobenzenewere described. The new compound was characterized by X-ray structural analysis and spectroscopic methods.Ligand interacts in acetonitrile with Y-shaped anions (benzoates and acetates) and dihydrogen phosphatesforming complexes of 1:1 stoichiometry. In more polar DMSO the complexes stoichiometry changes to 2:1(L:anion). Light-inducedtranstocisisomerization...
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Selective detection of F- by chromogenic tetrazole receptor
PublicationA chromogenic anion host 4, containing two amide functionalities linked to azo dye and tetrazole rings was synthesized and its complexes with various anions were investigated. The results show that receptor 4 can recognize selectively biologically important F- ion. The binding affinity for F- was investigated by naked-eye colour change, UV-Vis and 1H NMR spectroscopy. Addition F- ion in CH3CN and DMSO to receptor 4 cause a colour...
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PRELIMINARY RESULTS FROM APPLICATION PHOSLOCK® TO REMOVE PHOSPHORUS COMPOUNDS FROM WASTEWATER
PublicationThe aim of the study is to assess the removal effectiveness of phosphorus compoundsby using lanthanum-modified bentonite. This material was produced by the Australian company Phoslock® Water Solutions Pty Ltd. According to the company, Phoslock® has substantial capacity to bound phosphate anions. The investigation was carried out in steady conditions in laboratory model with beakers. The results of the study are related to the...
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The PF6−n(R)n−anions (R = CH3, C2H5;n= 0–6): the dependence of the electronic stability on the number of non-electronegative alkyl ligands
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Theoretical and Experimental Studies on the Visible Light Activity of TiO2 Modified with Halide-Based Ionic Liquids
PublicationFormation of a surface complex between organic molecules and TiO2 is one of the possible strategies for the development of visible light-induced TiO2 photoactivity. Herein, three ionic liquids (ILs) with the same cation and dierent anions (1-butylpirydynium chloride/bromide/iodide) have been applied for the surface modification of TiO2 and to understand the role of anions in visible light-induced activity of ILs-TiO2 systems. Photocatalytic...
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Anion binding by p-aminoazobenzene-derived aromatic amides: spectroscopic and electrochemical studies
PublicationThe synthesis and complexing properties of p-aminoazobenzene-derived mono-, bis-, and trisamides were described. Ligands 3 and 4 bind anions, including fluorides, chlorides, bromides, acetates, benzoates, dihydrogen phosphates, hydrogen sulfates, and p-toluenesulfonates, in chloroform forming 1 : 1 complexes. The highest value of stability constant was evaluated for the 4-F− complex (log K = 5.63 ± 0.21). On the basis of 1H NMR,...
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Dissociative electron attachment and anion-induced dimerization in pyruvic acid
PublicationWe report partial cross sections for the dissociative electron attachment to pyruvic acid. A rich fragmentation dynamics is observed. Electronic structure calculations facilitate the identification of complex rearrangement reactions that occur during the dissociation. Furthermore, a number of fragment anions produced at electron energies close to 0 eV are observed, that cannot originate from single electron-molecule collisions....
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Studies on micellar aggregation of nonionic surfactants in imidazolium liquids
PublicationA number of imidazolium ionic liquids, with 2-8 carbon atoms in cation alkyl chains, and tetrafluoroborate, hexafluorophosphate, bis(trifluoromethylsulfony)imide and trifluoromethanesulfonate anions, were characterized for their ability to support micellar aggregation of nonionic surfactants in binary solutions.
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Impact of the Alkyl Side Chains of Cations and Anions on the Activity and Renaturation of Lysozyme: A Systematic Study Performed Using Six Amino‐Acid‐Based Ionic Liquids
PublicationThe impact of the structure of ionic liquid on the activity and renaturation of lysozyme from the hen egg white (HEWL) was investigated. A set of six ionic liquids based on morpholinium cation and N-acylated amino acids as anions were exploited. The matrix used was based on two homologous series: one with N-acetyl-L-valinate [Val] as a common anion and morpholinium cation with a different number of carbon atoms in the n-alkyl chain...
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9-Cyano-10-methylacridinium hydrogen dinitrate
PublicationThe title compound, C15H11N2+·HN2O6−, crystallizes in the monoclinic space group C2/c with four molecules in the unit cell. The planar 9-cyano-10-methylacridinium cations lie on crystallographic twofold axes and are arranged in layers, almost perpendicular to the ac plane, in such a way that neighbouring molecules are positioned in a `head-to-tail' manner. These cations and the hydrogen dinitrate anions are linked through C—H⋯O...
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Micelle formation of Tween 20 nonionic surfactant in imidazolium ionic liquids
PublicationAggregation behavior of polyoxyethylene (POE)-type nonionic surfactant Tween 20 in imidazolium ionic liquids with varying chain length and different anions, such as tetrafluoroborate, hexafluorophosphate, bis(trifluoromethanesulfonyl)imide, and trifluoromethanesulfonate, was investigated by means of surface tension, conductivity and dynamic light scattering measurements. The role of the chain length, anion size as well as interactions...
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10-Methyl- and 9,10-dimethyl acridinium methyl sulfate
PublicationThe title compounds, C(14)H(12)N(+).CH(3)O(4)S(-), (I), and C(15)H(14)N(+).CH(3)O(4)S(-), (II), respectively, crystallize with the planar 10-methylacridinium or 9,10-dimethylacridinium cations arranged in layers, parallel to the twofold axis in (I) and perpendicular to the 2(1) axis in (II). Adjacent cations in both compounds are packed in a 'head-to-tail' manner. The methyl sulfate anion only exhibits planar symmetry in (II)....
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Impact of the Alkyl Side Chains of Cations and Anions on the Activity and Renaturation of Lysozyme: A Systematic Study Performed Using Six Amino‐Acid‐Based Ionic Liquids
PublicationThe impact of the structure of ionic liquid on the activity and renaturation of lysozyme from the hen egg white (HEWL) was investigated. A set of six ionic liquids based on morpholinium cation and N-acylated amino acids as anions were exploited. The matrix used was based on two homologous series: one with N-acetyl-L-valinate [Val] as a common anion and morpholinium cation with a different number of...
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DFT study of low-energy electron interaction with pyridine, pyrazine and their halo derivatives
PublicationIn this work, the density functional theory with B3LYP hybrid functional was employed to calculate quantities useful for estimating the behavior of pyridine, pyrazine and their derivatives monosubstituted with Cl or Br atom, when exposed to low-energy electron impact. Vertical electron affinities obtained in several Pople basis sets and in aug-cc-pVTZ basis set are reported. Although some of the investigated molecules do not form...
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Inhibition of impurities formation in the synthesis of N-alkyltheobromines stimulated by microwave irradiation. Cationic and anionic response of membrane electrodes
PublicationN-Alkyltheobromine (1-9) derivatives were obtained by reacting theobromine with appropriate alkyl halide under microwave irradiation at 100-150 W and by conventional synthesis. Formation of by-products of oxygen atom alkylation and 1-N-alkyltheobromine ring opening were considered. The presented compounds 1-5 have been studied as ion carriers in ion-selective membrane electrodes. Selectivity of these membranes was studied towards...
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An efficient and convenient synthesis of unsymmetrical disulfides from thioacetates
PublicationWe have developed convenient methods for the synthesis of functionalized unsymmetrical dialkyl disulfides under mild conditions in very good yields. The designed method is based on the reaction of (5,5-dimethyl-2-thioxo-1,3,2-dioxaphosphorinan-2-yl)-disulfanyl derivatives 1 with functionalized alkyl thiolate anions, generated in situ from thioacetates2and sodium methoxide or butylamine. The developed method allows the preparation...
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Efficient Synthesis of Functionalized Unsymmetrical Dialkyl Trisulfanes
PublicationWe have developed a convenient method for the synthesis of functionalized unsymmetrical dialkyl trisulfanes under mild conditions in very good yields. The designed method is based on the reaction of (5,5-dimethyl-2-thioxo-1,3,2-dioxaphosphorinan-2-yl)-disulfanyl derivatives with alkyl disulfanyl anions generated in situ from S-acetyl disulfanyl derivatives and sodium methoxide. The developed method allows for the preparation of...
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Singlet oxygen-dominated peroxymonosulfate activation by layered crednerite for organic pollutants degradation in high salinity wastewater
PublicationAdvanced oxidation processes have been widely studied for organic pollutants treatment in water, but the degradation performance of radical-dominated pathway was severely inhibited by the side reactions between the anions and radicals, especially in high salinity conditions. Here, a singlet oxygen (1O2)-dominated non-radical process was developed for organic pollutants degradation in high salinity wastewater, with layered crednerite...
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Influence of temperature and anion type on thermophysical properties of aqueous solutions of morpholine based amino acid ionic liquids
PublicationDensities and sound velocities of aqueous solutions of N-butyl-N-methylmorpholine based amino acid ionic liquids (AAILs), including N-acetyl-L-alanine, N-acetyl-Lvalinate, N-acetyl-L-leucinate, and N-acetyl-L-izoleucinate anions were measured at a temperature from 293.15 to 313.15 K at 5 K intervals and atmospheric pressure. These data were used to calculate the apparent molar volumes and the apparent molar compressibilities in...
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Ammonium <i>O</i>,<i>O</i>'-diethyl dithiophosphate
PublicationIn the title compound, NH4+·(C2H5O)2PS2−, the ammonium cation is connected by four charge-assisted N−H···S hydrogen bonds to four tetrahedral O,O'-diethyl dithiophosphate anions, forming layers parallel to (100). The polar and non-polar constituents of the layers are stacked alternately along [100]. Interlacing of the external ethyl groups...
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Evaluation of the content of inorganic anions in tree saps
PublicationTree saps were once commonly used in the countries of Northern, Central and Eastern Europe. Although once almost forgotten, their popularity has been growing recently as part of an interest in organic food and traditional medicine. Tree saps, tapped mainly from birch and maple trees, are drunk both fresh and fermented or are used as raw material for the production of food products, e.g. syrups. The aim of this study was to determine...
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Thermally activated natural chalcopyrite for Fenton-like degradation of Rhodamine B: Catalyst characterization, performance evaluation, and catalytic mechanism
PublicationIn this work, catalytic activity of natural chalcopyrite (CuFeS2) was improved by thermal activation. The modified chalcopyrite was used as efficient catalyst for degradation of organic dye Rhodamine B (RhB) through advanced oxidation process (AOP). Effects of catalyst dosage, H2O2 concentration, reaction temperature, solution pH, anions, and natural organic matter on the degradation efficiency of RhB were investigated. This study...
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Effect of Impoundment on Physico-chemical Properties of Water in the Flowing through stream, the Case of the Turawa Reservoir
PublicationThe Turawa reservoir is one of the most important storage reservoirs in Poland. Quite many physico-chemical parameters of water in the reservoir itself and also in the Mała Panew, the river flowing through the reservoir were measured at various periods of the year. Measuring and sampling points were situated at the river inflow, over the reservoir, and at the river outflow. The parameters included temperature, electrical conductivity,...
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Pollutant deposition via dew in urban and rural environment, Cracow, Poland
PublicationThis study is a comparative analysis of dew in rural and urban environment. Dew samples were collected between May and October, 2009 in two reference stations in southern Poland: Cracow and Gaik-Brzezowa. The investigation included comparison of volume and chemistry of the collected samples. Due to its formation mechanisms, dew is a good indicator of air pollution. Following parameters were analyzed in 159 collected samples: pH,...
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Roofing Materials as Pollution Emiters - Concentration Changes During Runoff
PublicationThe influence of roofing material on concentration of pollutants in roof runoff waters and changes of pollution concentration in time were investigated. In field studies four roofing material types were taken into consideration - ceramic tile, bituminous membrane, asbestos tile and zinc sheeting. Samples were collected since November 2007 to March 2008, anions, cations, metals, PAHs, pesticides and PCB were determined. The existence...
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A Comprehensive Experimental and Theoretical Study on the[{(η5-C5H5)2Zr[P(µ-PNEt2)2P(NEt2)2P]}2O Crystalline System
PublicationThe structure of tetraphosphetane zirconium complex C52H100N8OP10Zr21 was determined by single crystal X-ray diffraction analysis. The crystal belongs to the monoclinic system, space group P21/c, with a = 19.6452(14), b = 17.8701(12), c = 20.7963(14)Å, α = γ = 90°, β = 112.953(7)°, V = 6722.7(8)Å3, Z = 4. The electronic structure of the organometallic complex has been characterized within the framework of Quantum Chemical Topology....
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Correlation between chemical composition and the presence of selected groups of bacteria in freshwater samples collected from Isfjorden and Billefjorde
PublicationThe average concentrations of pollutants in the arctic water, snow and the atmosphere are much lower than those observed in the temperate climate. Specific conditions occurring in the polar regions have apotential to accumulate the pollutants transported from other parts of the world. In this study, attempts were made to find a correlation between selected chemical components and the bacterial population. The analysis involved...
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Validation of atmospheric aerosols sampling in equivalent fractions
PublicationPhysical properties and chemical composition of atmospheric aerosols are of extreme importance, in many fields of interest, namely the Environment even with legal implications. Atmospheric sampling poses inherent problems with consequent demands on sampling optimisation, with sampling strategies requiring validation. In this work a study was conducted aiming at validating the collection of atmospheric aerosols in equivalent fractions....
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Comparison of the coordination geometries of Zn(II) and Cd(II) ions in complexes with water, methanol and bulky aryloxysilanethiolate ligands
PublicationZinc and cadmium complexes containing silanethiolate anions and methanol or water were synthesized and characterized by X-ray diffraction, FT-IR and NMR spectroscopy, and DFT calculations. Contrary to zinc, the cadmium ion utilizes very weak donors to complete its coordination sphere; it forms contacts to phenyl rings of the silanethiolate ligand. Two zinc analogs of the general formula [Zn{SSi(OAr)3}2(L)2] where L = CH3OH (2)...