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Tris(8-hydroxyquinoline)aluminium in a polymer matrix as an active layer for green OLED applications

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

Opto-Electronics Review

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2023

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Vol. 31, No. 2

art. no. e146105

EN

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.

2

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

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.

Polish Journal of Chemical Technology

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2021

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Vol. 23, nr 1

7--15

EN

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.

3

Równowagi asocjacyjne alkilopochodnych mocznika i tiomocznika

Rospenk M., Koll A., Obrzud M.

Wiadomości Chemiczne

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2017

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[Z] 71, 7-8

559--608

EN

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.

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Investigation on different behavior and mechanism of Ca(II) and Fe(III) adsorption on spodumene surface

Yu F., Wang Y., Wang J., Xie Z.

Physicochemical Problems of Mineral Processing

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2014

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Vol. 50, iss. 2

535--550

EN

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+.

5

Termodynamiczne aspekty [2+3] cykloaddycji 1-R-1-nitroetenów do Z-C,N-difenylonitronu w świetle obliczeń B3LYP/6-31G

Mikulska M., Polewski D., Barański A.

Czasopismo Techniczne. Chemia

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2011

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R. 108, z. 2-Ch

159-164

PL

Przeprowadzono termodynamiczną analizę reakcji [2+3] cykloaddycji 1-R-1-nitroetenów do Z-C,N-difenylonitronu. Określono wpływ podstawnika w cząsteczce nitroalkenu, temperatury oraz polarności rozpuszczalnika na równowagę termodynamiczną w obrębie poszczególnych ścieżek reakcji.

EN

The thermodynamic analysis of [2+3] cycloaddition of 1-R-1-nitroethenes to Z-C,N-diphenylonitrone were carried out. The influences of the substituent in the nitroalkenes, temperature and solvent polarity on thermodynamic equilibrium within the individual reaction pathways were qualified.

6

Potencjały jonizacji oraz powinowactwo elektronowe [Beta]-podstawionych nitroetenów w świetle obliczeń DFT

Mikulska M., Barański A.

Czasopismo Techniczne. Chemia

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2010

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R. 107, z. 1-Ch

205-213

PL

Wytypowano metodę DFT pozwalającą na uzyskanie zadawalającego przybliżenia parametrów geometrycznych oraz potencjałów jonizacji i powinowactwa elektronowego nitroetenu. Wyprowadzono równania korelacyjne umożliwiające oszacowanie wartości IP i EA [Beta]-podstawionych nitroetenów w oparciu o obliczone za pomocą algorytmów B3LYP/6-31G(d) i OVGF/6-31G(d) wartości energii FMO.

EN

The DFT method was found to be the best for satisfactory approximation of geometrical parameters and the ionization potentials and electron affinity of nitroethene. A correlation equations were derived for estimation of the IP and EA values of [Beta]-substituted nitroethenes on the basis of FMO energy values obtained from B3LYP/6-31G (d) and OVGF/6-31G (d) algorithms.

7

Synthesis and Properties of Azoles and Their Derivatives. Part LVIII. DFT Study on [2+3] Cycloaddition of trans-Nitroethenes to Z-C,N-Diphenylnitrone

Jasiński R., Barański A.

Polish Journal of Chemistry

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2007

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Vol. 81, nr 8

1441-1447

EN

DFT calculations indicate that the transition states of [2+3] cycloaddition of trans-2- phenylnitroethene to Z-C,N-diphenylnitrone led to 3,4-cis and 3,4-trans 4-nitroisoxazolidines are almost perfectly symmetrical. Asymmetry of the transition states appears for the reaction with more -deficient trans-2-(trichloromethyl)-nitroethene. Nevertheless, in both cases the formation of azolidine rings occurs in one step. The calculational results correlate well with experimental data.

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Complete Assignment of All 13C NMR Signals of Cs Symmetric Monoazafullerene Derivatives by Comparison of Experimental and Calculated Spectra

Hauke F., Chen Z., Hirsch A.

Polish Journal of Chemistry

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2007

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Vol. 81, nr 5-6

971-983

EN

The complete assignment of all 31 13C NMRsignals which are due to the fullerene carbon atoms of monoazafullerene derivatives has been carried out for the first time by the systematic comparison of experimental and theoretical spectra calculated by high level DFT methods (GIAO-B3LYP/6-31G*/B3LYP/6-31G*). The assignment is facilitated by the striking similarities of the signal patterns of the sp2-fullerene carbon atoms of two different families of such heterofullerene derivatives with both aryl and alkyl addends.