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Search results for: LANTHANIDE%20IONS
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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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Adsorption of uranium ions on nano-hydroxyapatite and modified by Ca and Ag ions
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Structural and spectroscopic investigation of new luminescent hybrid materials based on calix[4]arene-tetracarboxylate and Ln 3+ ions (Ln = Gd, Tb or Eu)
PublicationLanthanide-calixarene hybrid materials are of particular interest due to the combination of the interesting properties of the ligand cavity-like structure and the luminescent features of lanthanides. The aim of this study was to synthesize and investigate the photophysical properties of Eu3+, Tb3+ and Gd3+ hybrids based on calix[4]arene-tetracarboxylate. The preparation of two structurally different...
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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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Recognition of environmentally important ions
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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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The Role of Counter-Ions in Peptides—An Overview
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Microscopic calculation of the energetics of ions in polyethylene
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Hydration of Oxometallate Ions in Aqueous Solution
PublicationThe strength of hydrogen bonding to and structure of hydrated oxometallate ions in aqueous solution have been studied by double difference infrared (DDIR) spectroscopy and large-angle X-ray scattering (LAXS), respectively. Anions are hydrated by accepting hydrogen bonds from the hydrating water molecules. The oxygen atom of the permanganate and perrhenate ions form weaker and longer hydrogen bonds to water than the hydrogen bonds...
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Molar volumes and heat capacities of electrolytes and iIons in N,N-dimethylformamide
PublicationZmierzono gęstości i molowe pojemności elektrolitów typu 1:1 oraz o soli o wyższych liczbach ładunkowych jonów w roztworach w N,N-dimetyloformamidzie w temperaturze 25 stopni Celsjusza. W oparciu o te pomiary wyznaczono standardowe objętości molowe oraz standardowe wartości izobarycznych ciepeł molowych. Uzyskane wartości podzielono na udziały jonowe wykorzystując tetrafenyloboran tetrafenylofosfoniowy (TPTB) jako elektrolit odniesienia....
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Luminescent properties of Ln3+ doped tellurite glasses containing AlF3
PublicationThe low-phonon energy tellurite glasses TeO2-BaO-Bi2O3 and TeO2-BaO-Bi2O3-AlF3 triply doped with Eu3+, Tb3+, Tm3+ ions in two different molar ratios were synthesized using melt-quenching technique. Their structure and luminescence properties were widely investigated by X-ray Diffraction (XRD), Differential Scanning Calorimetry (DSC), Fourier Transform Infrared Spectroscopy (FTIR) and Photoluminescence Spectroscopy (PL). The luminescence...
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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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Physicochemical and Biological Properties of Oxovanadium(IV), Cobalt(II) and Nickel(II) Complexes with Oxydiacetate 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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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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Synthesis and properties of AxV2Al20 (A = Th, U, Np, Pu) ternary actinide aluminides
PublicationPolycrystalline samples of AxV2Al20 (A = Ce, Th, U, Np, Pu; 0.7 ≤ x ≤ 1.0) actinide intermetallics were synthesized using the arc-melting method. Crystal structure studies were performed by means of powder x-ray diffraction and the Rietveld refinement method. All studied compounds crystallize in the CeCr2Al20-type structure (space group Fd-3m, no. 227) with the actinoid and Ce atom located in the oversized icosahedral cage formed...
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Formation enthalpies of LaLn׳O3 (Ln׳=Ho, Er, Tm and Yb) interlanthanide perovskites
PublicationHigh-temperature oxide melt solution calorimetry using 3Na2O·MoO3 at 802 °C was performed for interlanthanide perovskites LaLn׳O3 (Ln׳=Ho, Er, Tm and Yb) and lanthanide oxides (La2O3, Ho2O3, Er2O3, Tm2O3 and Yb2O3). The enthalpies of formation of these interlanthanide perovskites from binary lanthanide oxides at room temperature (25 °C) were determined to be −8.3±3.4 kJ/mol for LaHoO3, −9.9±3.0 kJ/mol for LaErO3, −10.8±2.7 kJ/mol...
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Tb3+ ions in presence of ZnS:Mn2+ nanocrystals immobilized on silica: Energy transfer ZnS→Tb3+ and coordination state of Mn2+ ions
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On the relationship between the structural and volumetric properties of solvated metal ions in O-donor solvents using new structural data in amide solvents
PublicationThe structures of the N,N-dimethylformamide (dmf), N,N-dimethylacetamide (dma), and N,N-dimethylpropionamide (dmp) solvated strontium and barium ions have been determined in solution using large angle X-ray scattering and EXAFS spectroscopy. The strontium ion has a mean coordination number (CN) between 6.2 and 6.8, and the barium ion has a mean CN between 7.1 and 7.8 in these amide solvents. The non-integer numbers indicates that...
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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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Apparent molar volumes of multicharged cations in dimethyl sulfoxide solu-tions at 25 C
PublicationWyznaczono gęstości oraz pozorne objętości molowe nadchloranów żelaza(III),berylu(II) i magnezu(II), azotanu srebra, nadchloranu i azotanu tetraetylo-amoniowego oraz nadchloranu i tetrafenyloboranu tetrabutyloamoniowego w roztworach w DMSO. Dokonano rozdziału granicznych wartości na udziały jonowe. Przedstawiono i przeanalizowano zmienności cząstkowe molowych objętości kationów metali solwatowanych DMSO.
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Structural modification and band gap engineering of carbon nano-onions via sulphur doping: Theoretical DFT study
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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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A new complex compound of chromium(III) with 5-aminopyridine-2-carboxylate anions – Structure, physicochemical and catalytic properties
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Interactions of Chromium Ions with Starch Granules in an Aqueous Environment
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The recovery and the separation of metal ions from galvanic wastewaters
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The application of membrane extraction in the separation of zinc and cadmium ions
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Studies of the aromatic β-diketones as extractant of copper ions
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Collision Strengths of Astrophysical Interest for Multiply Charged Ions
PublicationThe electron impact excitation and ionization processes are crucial for modeling the spectra of different astrophysical objects, from atmospheres of late-type stars to remnants of supernovae and up to the light emission from neutron star mergers, to name just a few. Despite their signifi- cance, however, little is known quantitatively about these processes for low- and medium-impact energies of, say, Ekin . 5000 eV of the free...
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Understanding the formation of metastable furan dication in collisions with ions
PublicationThis work relies on complementary theoretical and experimental studies of the processes induced by ion-furan collisions. Results of the Molecular Dynamics simulations and exploration of the energy profiles combined with coincidence mass spectrometry provide complete picture of the fragmentation of furan dication.
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The structure of dimethylsulfoxide-solvated magnesium and calcium ions in solution and the solid state, and overview of the coordination chemistry of hydrated and solvated alkaline earth metal ions
PublicationOznaczono strukturę w stanie stałym i ciekłym solwatowanych jonów magnezu i wapnia w dimetylosulfotlenku. Stwierdzono, ze jony te tworzą sześciokoordynacyjne solwaty ze średnią długością wiązań Mg-O i Ca-O 2.062(4) i 2.303(5)A. Przegląd literaturowy ukazał, że jony berylu i magnezu we wszystkich rozpuszczalnikach tworzą odpowiednio cztero- i sześciokoordynacyjne solwaty, podczas gdy jony wapnia i strontu istnieją jako ośmiokoordynacyjne...
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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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Apparent molar volumes and compressibilities of electrolytes and ions in gamma-butyrolactone
PublicationW oparciu o zmierzone wartości gęstości roztworów i rozpuszczalnika w temperaturach od 15 do 40oC wyznaczono pozorne molowe objętości bromku litu, nadchloranu litu, nadchloranu sodu, tetrafenyloboranu sodu oraz bromku tetrafenylofosfoniowego w gamma-butyrolaktonie. Ponadto, wyznaczone prędkości rozchodzenia się dźwięku w 25oC w badanych układach pozwoliły obliczyć pozorne molowe ściśliwości wybranej grupy soli. Uzyskane (w wyniku...