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Search results for: ANIONS
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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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Bi-dipole-bound anions
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Halogenoids as Ligands in Superhalogen Anions
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Stability of Superhalogen Anions in the Aqueous Phase
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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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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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Hydration of Carboxylate Anions: Infrared Spectroscopy of Aqueous Solutions
PublicationHydratacja anionów karboksylanowych w roztworach wodnych ich soli sodowych została zbadana przy wykorzystaniu spektroskopii FTIR z zastosowaniem cząsteczki HDO jako sondy molekularnej. Do wyznaczenia widm wody zaburzonej przez rozpuszczalnik wykorzystano ilościową wersję metody widm różnicowych. Widma te wykazują dwa pasma składowe przy ok. 2550 i ok. 2420 cm-1. Pasma te przypisano grupie -COO- anionu R-COO- (R = H, CH3, C2H5),...
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Selected boron, aluminum, and gallium trihalide and trihydride anions
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Does the protonation of superhalogen anions always lead to superacids?
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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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Ferrocenylated 1,3,5-triphenylbenzenes for the electrochemical detection of various cations or anions
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Ferrocene-pyrene conjugates for detection of various monovalent anions in solution
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Negatively Charged Xanthine. I. Anions Formed by Canonical Isomers
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Towards an understanding of the nature of superhalogen anions: anab initiostudy of the system
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Introducing various ligands into superhalogen anions reduces their electronic stabilities
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Dipole-Bound Anions of Glycine Based on the Zwitterion and Neutral Structures
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Is hydrogen capable of playing a central atom role in superhalogen anions?
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Repulsive Coulomb Barriers in Compact Stable and Metastable Multiply Charged Anions
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Stable anions formed by organic molecules substituted with superhalogen functional groups
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A metastable [(MgF3)2]2− dianion composed of two superhalogen anions
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Theoretical Search for Alternative Nine-Electron Ligands Suitable for Superhalogen Anions
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Solid-phase microextraction and ion chromatographic analysis of anions based on polypyrrole electrode
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Electron detachment energies in high-symmetry alkali halide solvated-electron anions
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An ab initio study on BeX3− superhalogen anions (X = F, Cl, Br)
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Spontaneous electron emission vs dissociation in internally hot silver dimer anions
PublicationReferring to a recent experiment, we theoretically study the process of a two-channel decay of the diatomic silver anion (Ag2-), namely the spontaneous electron ejection giving Ag2 + e- and the dissociation leading to Ag- + Ag. The ground state potential energy curves of the silver molecules of diatomic neutral and negative ion were calculated using proper pseudo-potentials and atomic basis sets. We also estimated the non-adiabatic...
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Comparison of Ion Chromatography and Isotachophoresis for the Determination of selected Anions in Atmospheric Wet Deposition Samples
PublicationW pracy przedstawiono porównanie wyników oznaczenia zawartości wybranych anionów w próbkach opadów atmoferycznych z zastosowaniem technik izotachoforezy i chromatografii jonowej. Na podstawie otrzymanych wyników można stwierdzić, że technika chromatografii jonowej charakteryzuje się niższymi wartościami granic wykrywalności i oznaczalności, szerokim zakresem pomiarowym i możliwością oznaczania analitów w próbkach o róznym składzie...
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An ab initio study on MgX3− and CaX3− superhalogen anions (X=F, Cl, Br)
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Dipole-bound and dispersion-bound anions supported by the asymmetric tautomers of aminophosphine: H3NPH and HNPH3
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(MgO)n−(n=1–5)Clusters: Multipole-Bound Anions and Photodetachment Spectroscopy
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THE PERFORMANCE OF SELECTED AB INITIO METHODS IN ESTIMATING ELECTRON BINDING ENERGIES OF SUPERHALOGEN ANIONS
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The saturation of the excess electron binding energy in AlnF3n+1- (n= 1–5) anions
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BX4− and AlX4− Superhalogen Anions (X = F, Cl, Br): An ab Initio Study
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Physicochemical and Biological Properties of Oxovanadium(IV), Cobalt(II) and Nickel(II) Complexes with Oxydiacetate Anions
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Photocatalytic Activity of TiO2 Modified with Hexafluorometallates—Fine Tuning of Redox Properties by Redox-Innocent Anions
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Attaching Be or Mg to BH3 results in the formation of BeBH3 and MgBH3 molecules capable of forming stable anions
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Influence of the Hofmeister anions on self-organization of 1-decyl-3-methylimidazolium chloride in aqueous solutions
PublicationW pracy określono wpływ anionów z szeregu Hofmeistera na agregację micelarną wodnych roztworów chlorku 1-decylo-3-metyloimidazoliowego. Pod uwagę wzięto dwa czynniki - rodzaj anionu oraz siłę jonową. Wykazano, że dodatek zastosowanych soli skutkuje obniżaniem krytycznego stężenia micelizacji związku z siłą zgodną z trendem opisanym szeregiem Hofmeistera. Dodatek elektrolitu powoduje obniżenie wartości entalpii micelizacji i przejście...
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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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Strength of the Lewis–Brønsted Superacids Containing In, Sn, and Sb and the Electron Binding Energies of Their Corresponding Superhalogen Anions
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A new complex compound of chromium(III) with 5-aminopyridine-2-carboxylate anions – Structure, physicochemical and catalytic properties
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The existence and stability of the anions matching the formula (M=Li, Na, K, Be, Mg, Ca, B, Al, Ga)
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Ab initio studies of the structure, physicochemical properties and behavior of lead chlorides and chloroplumbate anions in gaseous and aqueous phases
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Ab initio electronic structure of HCN− and HNC− dipole-bound anions and a description of electron loss upon tautomerization
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Dipole-bound anions supported by charge-transfer interaction: valence- and dipole-bound anionic states of H3N→BF3
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Preparation and evaluation of solid-phase microextraction fibres based on functionalized latex nanoparticle coatings for trace analysis of inorganic anions
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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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Transformation of polyvinyl chloride (PVC) into a versatile and efficient adsorbent of Cu(II) cations and Cr(VI) anions through hydrothermal treatment and sulfonation
PublicationThe reuse of waste polyvinyl chloride (PVC) has drawn much attention as it can reduce plastic waste and associated pollution, and provide valuable raw materials and products. In this study, sulfonated PVC-derived hydrochar (HS-PVC) was synthesized by two-stage hydrothermal treatment (HT) and sulfonation, and shown to be a versatile adsorbent. The reoval of Cu(II) cations and Cr(VI) anions using HS-PVC reached 81.2 ± 1.6% and 60.3...
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The antagonistic role of chaotropic hexafluorophosphate anions and imidazolium cations composing ionic liquids applied as phase additives in the separation of tri-cyclic antidepressants
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High-symmetry compact structures are preferred equilibrium configurations of Li n F n+1 − ( n = 2–5) superhalogen anions
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Enormously large (approaching 14 eV!) electron binding energies of [HnFn+1]- (n= 1–5, 7, 9, 12) anions
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Stability of the TinF4n+1− and GenF4n+1− superhalogen anions and the acidity of the HTi F4+1 and HGe F4+1 (n = 1–3) superacids
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