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    Wyświetlanie 1-4 z 4
    Tytuł:
    Investigation on different behavior and mechanism of Ca(II) and Fe(III) adsorption on spodumene surface
    Autorzy:
    Yu, F.
    Wang, Y.
    Wang, J.
    Xie, Z.
    Powiązania:
    https://bibliotekanauki.pl/articles/110230.pdf
    Data publikacji:
    2014
    Wydawca:
    Politechnika Wrocławska. Oficyna Wydawnicza Politechniki Wrocławskiej
    Tematy:
    spodumene surface
    calcium ions
    iron ions
    adsorption mechanism
    DFT calculation
    Opis:
    Behavior and mechanism of Ca2+ and Fe3+ adsorption on spodumene surface were investigated by micro flotation tests, zeta potential measurements, and density functional theory (DFT) calculation methods. The micro flotation tests showed that Ca2+ and Fe3+ activated the flotation of spodumene remarkably. However, the effect of Fe3+ was more significant than that of Ca2+. Additionally, Fe3+ significantly changed the zeta potential of spodumene while Ca2+ showed a little change. Meanwhile, the calculated adsorption energy of Fe3+ on spodumene surface was much greater than that of Ca2+ indicating that Fe3+ is more apt to be adsorbed on spodumene surface than Ca2+. The value of bond population in Ca-O illustrated that the bond of Ca-O consists of partial covalent proportion and some ionic component. On the contrary, the bond of Fe-O showed a relatively strong covalent property. The partial density of states (PDOS) of free Ca/Fe and the reacted O atom on spodumene (110) surface before and after the adsorption showed that Fe 3d orbital and O 2p orbital formed hybridization. The density of states (DOS) near the Fermi level of spodumene surface after adsorption with Fe3+ was much stronger than that with Ca2+.
    Źródło:
    Physicochemical Problems of Mineral Processing; 2014, 50, 2; 535-550
    1643-1049
    2084-4735
    Pojawia się w:
    Physicochemical Problems of Mineral Processing
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Synthesis, computational, anticancerous and antiproliferative effects of some copper, manganese and zinc complexes with ligands derived from symmetrical 2,2’-diamino-4,4’-dimethyl-1,1’-biphenyl-salicylaldehyde
    Autorzy:
    Ababneh, Taher S.
    El-Khateeb, Mohammad
    Tanash, Aissar K.
    AL-Shboul, Tareq M.A.
    Shammout, Mohammad Jamal A.
    Jazzazi, Taghreed M.A.
    Alomari, Mohammad
    Daoud, Safa
    Talib, Wamidh H.
    Powiązania:
    https://bibliotekanauki.pl/articles/1849324.pdf
    Data publikacji:
    2021
    Wydawca:
    Zachodniopomorski Uniwersytet Technologiczny w Szczecinie. Wydawnictwo Uczelniane ZUT w Szczecinie
    Tematy:
    tetradentate schiff base
    symmetrical metal complexes
    DFT calculation
    spectroscopy
    anticancerous
    antiproliferative
    Opis:
    Four new symmetrical Schiff bases derived from 2,2’-diamino-4,4’-dimethyl-1,1’-biphenyl-salicylaldehyde have been synthesized and characterized by elemental analysis and different spectroscopic techniques. The reaction of 2,2’-diamino-4,4’-dimethyl-1,1’-biphenyl with two equivalents of 5-tert-butyl-, 3,5-dinitro-, 3,5-dibromo- and 3-tert-butyl-salicylaldehyde yielded 2,2’-bis(5-tert-butyl-salicylideneamino)-4,4’-dimethyl-1,1’-biphenyl (A1) as well as the 3,5-dinitro- (A2), 3,5-dibromo- (A3) and 3-tert-butyl- (A4) substituted derivatives. The tetradentate ligands were then reacted with copper-, manganese- and zinc-acetate producing the tetra-coordinate metal complexes which were characterized by FTIR, UV-Visible spectroscopy, magnetic susceptibility and elemental analysis. Zinc complexes were characterized by 1H-NMR spectroscopy. Density functional theory (DFT) calculations at the B3LYP/6-31G(d) level of theory were carried out to fully optimize and examine the molecular geometries of complexes. Subsequently, IR vibrational and UV-Vis absorption spectra were computed and correlated with the observed values and the results are in good agreement with the experimental data. The anticancerous and antiproliferative activity of the A3 ligand and its metal complexes were determined.
    Źródło:
    Polish Journal of Chemical Technology; 2021, 23, 1; 7-15
    1509-8117
    1899-4741
    Pojawia się w:
    Polish Journal of Chemical Technology
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Tris(8-hydroxyquinoline)aluminium in a polymer matrix as an active layer for green OLED applications
    Autorzy:
    Sypniewska, Małgorzata
    Pokladko-Kowar, Monika
    Kaczmarek-Kedziera, Anna
    Brumboiu, Iulia E.
    Figà, Viviana
    Apostoluk, Aleksandra
    Song, Peng
    Liu, Junyan
    Szczesny, Robert
    Gondek, Ewa
    Derkowska-Zielinska, Beata
    Powiązania:
    https://bibliotekanauki.pl/articles/2204187.pdf
    Data publikacji:
    2023
    Wydawca:
    Polska Akademia Nauk. Stowarzyszenie Elektryków Polskich
    Tematy:
    Tris(8-hydroxyquinoline)aluminium
    OLED
    photo-and electro-luminescence
    spectroscopic ellipsometry
    DFT calculation
    Opis:
    Tris(8-hydroxyquinoline)aluminium with poly(N-vinylcarbazole) (Alq₃:PVK) or polystyrene sulfonate (Alq₃:PSS) were deposited by spin-coating on glass and silicon substrates. SEM measurements show that relatively smooth thin films were obtained. Fourier transform infrared measurements were performed to confirm the composition of the samples. The optical properties of thin films containing Alq₃:PVK and Alq₃:PSS were characterised using absorption spectroscopy and spectroscopic ellipsometry. It was found that the absorption spectrum of Alq₃:PVK is characterised by four bands, while for Alq₃:PSS only three bands are visible. The photoluminescence of the studied thin layers shows a peak with a maximum at about 500 nm. Additionally, cyclic voltammetry of Alq₃ is also presented. Theoretical density functional theory calculations provide the insight into the interaction and nature of Alq₃:PVK and Alq₃:PSS excited states. Finally, the organic light-emitting diode (OLED) structure based on Alq₃:PVK was fabricated and showed strong electroluminescence with a green emission at 520 nm. The results of the device show that the ITO/PEDOT:PSS/Alq₃:PVK/Ca/Al system can be useful for the production of low-cost OLEDs with Alq₃:PVK as an active layer for future lighting applications.
    Źródło:
    Opto-Electronics Review; 2023, 31, 2; art. no. e146105
    1230-3402
    Pojawia się w:
    Opto-Electronics Review
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Równowagi asocjacyjne alkilopochodnych mocznika i tiomocznika
    Association equilibria of alkyl derivatives of urea and thiourea
    Autorzy:
    Rospenk, M.
    Koll, A.
    Obrzud, M.
    Powiązania:
    https://bibliotekanauki.pl/articles/172815.pdf
    Data publikacji:
    2017
    Wydawca:
    Polskie Towarzystwo Chemiczne
    Tematy:
    model samoasocjacji
    momenty dipolowe
    średnia masa cząsteczkowa
    obliczenia DFT
    pochodne mocznika i tiomocznika
    model of self-association
    dipole moments
    average molecular weight
    FTIR spectra
    DFT calculation
    derivatives of urea and thiourea
    Opis:
    The studies and comparison of a series of molecular mono- and di-substituted derivatives of urea and thiourea in solvents of increasing polarity are presented [1–4]. These substances are characterized by a high tendency to self-associate through the formation of intermolecular hydrogen bonds due to the presence in their structure both groups as donors (NH) as well as proton acceptors (C=O) or (C=S). Studies were performed by using IR spectroscopy, method of measuring the average molecular weight and the dipole moments. The experimental data were verified by DFT quantum chemical calculations with B3PW91 correlation functional. Simultaneous use of these techniques alowed establishing not only the efficiency of aggregation, but also the structure and polarity of formed aggregates. It was shown, that in solvents with weak acidic C-H groups the aggregation was strongly limited because of molecular interactions between solute and solvent. The theoretical DFT calculations which included the impact of the environment on the nature of interactions in the complex were carried out [e.g. Scheme 4.1.4]. A combination of geometry optimization in polarizable continuum model (PCM) with the connection of chloroform molecules (1,2-dichloroethane) with urea dimers enabled to obtain the expected theoretical simulation compliance with the experiment. The equilibrium constants were calculated on the basis of data obtained in two independent methods of measurement: IR spectroscopy and measurements of average molecular weights. Good agreement of experimental data of both research techniques were found up to concentration of 0.03 mol/dm3 [Fig. 2.5]. The type of associates have been assessed following the dipole moments measured as a function of concentration, and on the results of density-functional theory (DFT) calculations on the structure and energy of particular species. All of the urea derivatives demonstrated an increase in dipole moment with increased concentration, suggesting linear-type aggregation [Fig. 4.1.3]. Contrastingly, the dipole moments of the N,N-dimethylthiourea and mono-N-alkyl-substituted thioureas decreased with concentration and suggest that cyclic dimers or trimers are formed by C=S…(HR)2N-C=S interactions [Fig. 4.2.2]. The efficiency of self-aggregation was described by use of two equilibrium constants. The first constant, K1, was describing dimer formation and the second constant, K2, the subsequent multimer formation. In N,N’-thioureas aggregation was lower than for the related urea compounds [Table 4.1.1 and Table 4.2.1]. Differences between urea and thiourea derivatives result from the fact that the ureas are stronger bases and, therefore, more active in aggregation.
    Źródło:
    Wiadomości Chemiczne; 2017, 71, 7-8; 559-608
    0043-5104
    2300-0295
    Pojawia się w:
    Wiadomości Chemiczne
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
      Wyświetlanie 1-4 z 4

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