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101.
Dr. Iryna Antonyshyn Dipl.-Eng. Ana M. Barrios Jiménez Dr. Olga Sichevych Dr. Ulrich Burkhardt Dr. Igor Veremchuk Dr. Marcus Schmidt Dr. Alim Ormeci Dr. Ioannis Spanos Dr. Andrey Tarasov Dr. Detre Teschner Dr. Gerardo Algara-Siller Prof. Dr. Robert Schlögl Prof. Yuri Grin 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2020,132(38):16913-16919
102.
Nadezhda A. Shcherbina Anna V. Pomogaeva Anna S. Lisovenko Igor V. Kazakov Nikita Yu. Gugin Olesya V. Khoroshilova Yuri V. Kondrat'ev Alexey Y. Timoshkin 《无机化学与普通化学杂志》2020,646(13):873-881
Complexes formed by interaction of E(C6F5)3 (E = B, Al, Ga, In) with excess of acetonitrile (AN) were structurally characterized. Quantum chemical computations indicate that for Al(C6F5)3 and In(C6F5)3 the formation of a complex of 1:2 composition is more advantageous than for B(C6F5)3 and Ga(C6F5)3, in line with experimental observations. Formation of the solvate [Al(C6F5)3 · 2AN] · AN is in agreement with predicted thermodynamic instability of [Al(C6F5)3 · 3AN]. Tensimetry study of B(C6F5)3 · CH3CN reveals its stability in the solid state up to 197 °C. With the temperature increase, the complex undergoes irreversible thermal decomposition with pentafluorobenzene formation. 相似文献
103.
Yuri A. de Oliveira Só Mônica de Abreu Silva Fernando M. Carvalho Alessandra S. Kiametis Ricardo Gargano 《International journal of quantum chemistry》2020,120(11):e26194
Oxidative stress is an imbalance between the production of free radicals and the antioxidant defenses of the organism. Heart diseases, anemia, inflammation, and neurodegenerative disorders have been associated with this biological condition. Trolox is a notable antioxidant drug similar to vitamin E, and it is used to decrease the oxidative stress or repair the damage caused by it. In this work, the virtual screening technique is applied to identify compounds with antioxidant activities similar to Trolox. The antioxidant activity of these compounds was assessments by the mechanisms of hydrogen atom transfer and single electron transfer. Properties such as bond dissociation enthalpy, adiabatic ionization potential, Gibbs free reaction energy, spin density, highest occupied molecular orbital (HOMO), and GAP (HOMO-LUMO) energies, obtained from the DFT approach, point out to the predominance of the HAT mechanism for the antioxidant action of these compounds. The obtained results contribute to a better understanding of the chemical and physical properties responsible for antioxidant activity and the design of new antioxidant agents. 相似文献
104.
Eugene A. Kotomin Yuri A. Mastrikov Rotraut Merkle Joachim Maier 《Current Opinion in Electrochemistry》2020
The efficiency of solid oxide fuel cells (SOFC) depends critically on materials, in particular for the cathode where the oxygen reduction reaction (ORR) occurs. Typically, mixed conducting perovskite ABO3-type materials are used for this purpose. The dominating surface terminations are (001) AO and BO2, with the relative fractions depending on materials composition and ambient conditions.Here, results of recent large-scale first principles (ab initio) calculations for the two alternative polar (La,Sr)O and MnO2 (001) terminations of (La,Sr)MnO3 cathode materials are discussed. The surface oxygen vacancy concentration for the (La,Sr)O termination is more than 5 orders of magnitude smaller compared to MnO2, which leads to drastically decreased estimated ORR rates. Thus, it is predicted for prototypical SOFC cathode materials that the BO2 termination largely determines the ORR kinetics, although with Sr surface segregation (long-term degradation) its fraction of the total surface area decreases, which slows down cathode kinetics. 相似文献
105.
Aleksei S. Pronin Spartak S. Yarovoy Yakov M. Gayfulin Aleksey A. Ryadun Konstantin A. Brylev Denis G. Samsonenko Ilia V. Eltsov Yuri V. Mironov 《Molecules (Basel, Switzerland)》2020,25(24)
Compounds based on new cyanide cluster anions [{Mo6I8}(CN)6]2–, trans-[{Mo6I8}(CN)4(MeO)2]2– and trans-[{W6I8}(CN)2(MeO)4]2− were synthesized using mechanochemical or solvothermal synthesis. The crystal and electronic structures as well as spectroscopic properties of the anions were investigated. It was found that the new compounds exhibit red luminescence upon excitation by UV light in the solid state and solutions, as other cluster complexes based on {Mo6I8}4+ and {W6I8}4+ cores do. The compounds can be recrystallized from aqueous methanol solutions; besides this, it was shown using NMR and UV-Vis spectroscopy that anions did not undergo hydrolysis in the solutions for a long time. These facts indicate that hydrolytic stabilization of {Mo6I8} and {W6I8} cluster cores can be achieved by coordination of cyanide ligands. 相似文献
106.
Nikita K. Kulachenkov Dapeng Sun Yuri A. Mezenov Andrei N. Yankin Sergey Rzhevskiy Vyacheslav Dyachuk Alexandre Nomin Ghouti Medjahdi Evgeny A. Pidko Valentin A. Milichko 《Angewandte Chemie (International ed. in English)》2020,59(36):15522-15526
We demonstrate herein an all‐optical switch based on stimuli‐responsive and photochromic‐free metal–organic framework (HKUST‐1). Ultrafast near‐infrared laser pulses stimulate a reversible 0.4 eV blue shift of the absorption band with up to 200 s?1 rate due to dehydration and concomitant shrinking of the structure‐forming [Cu2C4O8] cages of HKUST‐1. Such light‐induced switching enables the remote modulation of intensities of photoluminescence of single crystals of HKUST‐1 as well visible radiation passing through the crystal by 2 order of magnitude. This opens up the possibility of utilyzing stimuli‐responsive MOFs for all‐optical data processing devices. 相似文献
107.
108.
Dahae Lee Yuri Ko Changhyun Pang Yoon-Joo Ko You-Kyoung Choi Ki Hyun Kim Ki Sung Kang 《Molecules (Basel, Switzerland)》2022,27(1)
Armillariella tabescens (Scop.) Sing., a mushroom of the family Tricholomataceae, has been used in traditional oriental medicine to treat cholecystitis, improve bile secretion, and regulate bile-duct pressure. The present study evaluated the estrogen-like effects of A. tabescens using a cell-proliferation assay in an estrogen-receptor-positive breast cancer cell line (MCF-7). We found that the methanol extract of A. tabescens fruiting bodies promoted cell proliferation in MCF-7 cells. Using bioassay-guided fractionation of the methanol extract and chemical investigation, we isolated and identified four steroids and four fatty acids from the active fraction. All eight compounds were evaluated by E-screen assay for their estrogen-like effects in MCF-7 cells. Among the tested isolates, only (3β,5α,22E)-ergost-22-en-3-ol promoted cell proliferation in MCF-7 cells; this effect was mitigated by the ER antagonist, ICI 182,780. The mechanism underlying the estrogen-like effect of (3β,5α,22E)-ergost-22-en-3-ol was evaluated using Western blot analysis to detect the expression of extracellular signal-regulated kinase (ERK), phosphatidylinositol 3-kinase (PI3K), Akt, and estrogen receptor α (ERα). We found that (3β,5α,22E)-ergost-22-en-3-ol induced an increase in phosphorylation of ERK, PI3K, Akt, and ERα. Together, these experimental results suggest that (3β,5α,22E)-ergost-22-en-3-ol is responsible for the estrogen-like effects of A. tabescens and may potentially aid control of estrogenic activity in menopause. 相似文献
109.
Emilio Celotti Georgios Lazaridis Jakob Figelj Yuri Scutaru Andrea Natolino 《Molecules (Basel, Switzerland)》2022,27(1)
The oxidation processes of white wines can occur during storage and commercialization due to several factors, and these can negatively affect the color, aroma, and quality of the wine. Wineries should have faster and simpler methods that provide valuable information on oxidation stability of wines and allow fast decision-making procedures, able to trigger suitable technological interventions. Using a portable prototype instrument for light irradiations at different wavelengths and times was considered and evaluated on sensorial, spectrophotometric, and colorimetric parameters of white wines. The sensorial analysis revealed that white and light blue were the most significant, after only 1 h of irradiation. The experimental results showed that hydrogen peroxide could enhance the effect of light treatment, allowing a contemporary evaluation of the oxidation stability of wine against light and chemical stresses. As expected, a good correlation (R2 > 0.89) between optical density at 420 nm and b* parameter was highlighted. The synergic effect of light and H2O2 was also studied on the hydrolyzable and condensed tannins’ additions to white wine. The proposed methodology could be used to evaluate the oxidative stability of white wines, but also to evaluate the effect of some oenological adjuvants on wine stability. 相似文献
110.