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121.
Hanİfe Saraçoğlu Alaaddin Cukurovali 《International journal of quantum chemistry》2012,112(6):1566-1578
The title molecule, 3‐{[4‐(3‐methyl‐3‐phenyl‐cyclobutyl)‐thiazol‐2‐yl]‐hydrazono}‐1,3‐dihydro‐indol‐2‐one (C22H20N4O1S1), was prepared and characterized by 1H NMR, 13C NMR, IR, UV–visible, and single‐crystal X‐ray diffraction. The compound crystallizes in the monoclinic space group P21 with a = 8.3401(5), b = 5.6976(3), c = 20.8155(14) Å, and β = 95.144(5)°. Molecular geometry from X‐ray experiment and vibrational frequencies of the title compound in the ground state has been calculated using the Hartree–Fock with 6‐31G(d, p) and density functional method (B3LYP) with 6‐31G(d, p) and 6‐311G(d, p) basis sets, and compared with the experimental data. The calculated results show that optimized geometries can well reproduce the crystal structural parameters, and the theoretical vibrational frequencies values show good agreement with experimental data. Density functional theory calculations of the title compound and thermodynamic properties were performed at B3LYP/6‐31G(d, p) level of theory. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012 相似文献
122.
Rodríguez Patino JM Molina Ortiz SE Carrera Sánchez C Rodríguez Niño MR Añón MC 《Journal of colloid and interface science》2003,268(1):50-57
In this paper we present surface dilatational properties of soy globulins (beta-conglycinin, glycinin, and reduced glycinin with 10 mM of dithiothreitol (DTT)) adsorbed onto the air-water interface, as a function of adsorption time. The experiments were performed at constant temperature (20 degrees C), pH (8.0), and ionic strength (0.05 M). The surface rheological parameters were measured as a function of protein concentration (ranging from 1 to 1x10(-3)% wt/wt). We found that the surface dilatational modulus, E, increases, and the phase angle, phi, decreases with time, theta, which may be associated with protein adsorption. These phenomena have been related to protein adsorption, unfolding, and/or protein-protein interactions (at long-term adsorption) as a function of protein concentration in solution. From a rheological point of view, the surface viscoelastic characteristics of soy globulin films adsorbed at the air-water interface are practically elastic. The main conclusion is that the dilatational properties of the adsorbed films depend on the molecular structure of the protein. 相似文献
123.
Enantioselective Organocatalytic Diels–Alder Trapping of Photochemically Generated Hydroxy‐o‐Quinodimethanes
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Dr. Luca Dell'Amico Dr. Alberto Vega‐Peñaloza Sara Cuadros Prof. Dr. Paolo Melchiorre 《Angewandte Chemie (International ed. in English)》2016,55(10):3313-3317
The photoenolization/Diels–Alder strategy offers straightforward access to synthetically valuable benzannulated carbocyclic products. This historical light‐triggered process has never before succumbed to efforts to develop an enantioselective catalytic approach. Herein, we demonstrate how asymmetric organocatalysis provides simple yet effective catalytic tools to intercept photochemically generated hydroxy‐o‐quinodimethanes with high stereoselectivity. We used a chiral organic catalyst, derived from natural cinchona alkaloids, to activate maleimides toward highly stereoselective Diels–Alder reactions. An unconventional mechanism of stereocontrol is operative, wherein the organocatalyst is actively involved in both the photochemical pathway, by leveraging the formation of the reactive photoenol, and the stereoselectivity‐defining event. 相似文献
124.
Nika Mahne Sara E. Renfrew Prof. Bryan D. McCloskey Dr. Stefan A. Freunberger 《Angewandte Chemie (International ed. in English)》2018,57(19):5529-5533
Solid alkali metal carbonates are universal passivation layer components of intercalation battery materials and common side products in metal‐O2 batteries, and are believed to form and decompose reversibly in metal‐O2/CO2 cells. In these cathodes, Li2CO3 decomposes to CO2 when exposed to potentials above 3.8 V vs. Li/Li+. However, O2 evolution, as would be expected according to the decomposition reaction 2 Li2CO3→4 Li++4 e?+2 CO2+O2, is not detected. O atoms are thus unaccounted for, which was previously ascribed to unidentified parasitic reactions. Here, we show that highly reactive singlet oxygen (1O2) forms upon oxidizing Li2CO3 in an aprotic electrolyte and therefore does not evolve as O2. These results have substantial implications for the long‐term cyclability of batteries: they underpin the importance of avoiding 1O2 in metal‐O2 batteries, question the possibility of a reversible metal‐O2/CO2 battery based on a carbonate discharge product, and help explain the interfacial reactivity of transition‐metal cathodes with residual Li2CO3. 相似文献
125.
Orval A. Mamer George Just Chun-Sing Li Patrice Préville Sara Watson Robert Young James A. Yergey 《Journal of the American Society for Mass Spectrometry》1994,5(4):292-298
Several acylating reagents are synthesized and used to introduce quatemary phosphonium or ammonium or ternary sulfonium functions into a simple model of a peptido leukotriene (PLT). One of these reagents was selected for further study with LTE4, LTD4, and LTC4. We demonstrate that acylation of the free amine function of PLTs to produce the 5-triphenylphosphoniumvaleryl-amide (TPPV) derivatives enhances chemical stabilities and significantly increases responses in fast-atom bombardment and continuous-flow liquid secondary ion mass spectrometry (CF-LSIMS) relative to the native PLTs. With high-performance liquid chromatography inlet to CF-LSIMS, we demonstrate the facile detection in selected ion monitoring of the TPPV derivative of 3 pg of LTD4. 相似文献
126.
Sara Motyka Katarzyna Koc Halina Ekiert Eliza Blicharska Katarzyna Czarnek Agnieszka Szopa 《Molecules (Basel, Switzerland)》2022,27(4)
Chia seeds (Salviae hispanicae semen) are obtained from Salvia hispanica L. This raw material is distinguished by its rich chemical composition and valuable nutritional properties. It is currently referred to as “health food”. The purpose of the present work was to perform a literature review on S. hispanica and chia seeds, focusing on their chemical composition, biological properties, dietary importance, and medicinal uses. The valuable biological properties of chia seeds are related to their rich chemical composition, with particularly high content of polyunsaturated fatty acids, essential amino acids, polyphenols, as well as vitamins and bioelements. The available scientific literature indicates the cardioprotective, hypotensive, antidiabetic, and antiatherosclerotic effects of this raw material. In addition, studies based on in vitro assays and animal and human models have proven that chia seeds are characterized by neuroprotective, hepatoprotective, anti-inflammatory, and antioxidant properties. These properties indicate a valuable role of chia in the prevention of civilization diseases. Chia seeds are increasingly popular in functional food and cosmetic and pharmaceutical industries. That is attributed not only to their desirable chemical composition and biological activity but also to their high availability. Nevertheless, S. hispanica is also the object of specific biotechnological studies aimed at elaboration of micropropagation protocols of this plant species. 相似文献
127.
Sara Janowska Dmytro Khylyuk Anna Bielawska Anna Szymanowska Agnieszka Gornowicz Krzysztof Bielawski Jarosaw Noworl Sawomir Mandziuk Monika Wujec 《Molecules (Basel, Switzerland)》2022,27(6)
We designed and synthesized the 1,3,4-thiadiazole derivatives differing in the structure of the substituents in C2 and C5 positions. The cytotoxic activity of the obtained compounds was then determined in biological studies using MCF-7 and MDA-MB-231 breast cancer cells and normal cell line (fibroblasts). The results showed that in both breast cancer cell lines, the strongest anti-proliferative activity was exerted by 2-(2-trifluorometylophenylamino)-5-(3-methoxyphenyl)-1,3,4-thiadiazole. The IC50 values of this compound against MCF-7 and MDA-MB-231 breast cancer cells were 49.6 µM and 53.4 µM, respectively. Importantly, all new compounds had weaker cytotoxic activity on normal cell line than on breast cancer cell lines. In silico studies demonstrated a possible multitarget mode of action for the synthesized compounds. The most likely mechanism of action for the new compounds is connected with the activities of Caspase 3 and Caspase 8 and activation of BAX proteins. 相似文献
128.
The avocado peel is an agro-industrial by-product that has exhibited a massive increase in its production in the last few years. The reuse and valorisation of this by-product are essential since its disposal raises environmental concerns. In the present study, ethanolic extracts of avocado peels of the Hass variety were obtained, for three extraction times (1.5 h, 3 h and 4 h) and analysed for their antioxidant and antibacterial properties. Antioxidant evaluations of the extracts revealed that the extraction time of 1.5 h exhibited the best results amongst the three, with a DPPH inhibition percentage of 93.92 ± 1.29 and an IC50 percentage, the necessary concentration of the extract to inhibit 50% of DPPH, of 37.30 ± 1.00. The antibacterial capacity of the extracts was evaluated and it was revealed that they were able to inhibit the growth and development of bacteria of the Staphylococcus family. The obtained extract was incorporated in two types of cosmetic formulations (oil-in-water and water-in-oil) and their stability was evaluated and compared with formulations containing synthetic preservatives (BHT and phenoxyethanol). The results of the stability evaluation suggest that the avocado peel extract has the potential to be incorporated in both types of emulsions, acting as an antioxidant and antibacterial agent, proving it to be a viable option to reduce/replace the use of synthetic preservatives. Furthermore, the avocado peel extract proved to be more effective and stable in oil-in-water emulsions. These results highlight the possibility of obtaining sustainable cosmetics, significantly reducing the negative impacts on the environment by the incorporation of extracts sourced from the avocado peel, an interesting source of phenolic compounds, an abundant and low-cost by-product. 相似文献
129.
130.
Dr. Luca Scapinello Sara Grecchi Dr. Sergio Rossi Prof. Fabiana Arduini Dr. Serena Arnaboldi Prof. Andrea Penoni Dr. Roberto Cirilli Prof. Patrizia Romana Mussini Prof. Tiziana Benincori 《Chemistry (Weinheim an der Bergstrasse, Germany)》2021,27(52):13190-13202
A family of inherently chiral electroactive selectors based on the 2,2’-biindole atropisomeric scaffold, of easy synthesis and modulable functional properties, is studied in cascade in two enantioselection contexts. They are at first investigated as probes in enantioselective HPLC, studying molecular structure and temperature effects, and achieving very efficient semipreparative enantioseparation. The enantiomers thus obtained, of remarkable chiroptical features (optical rotation as well as circular dichroism), are successfully applied as selectors in chiral voltammetry in different media for discrimination of the enantiomers of chiral electroactive probes, either by conversion into enantiopure electroactive electrode surfaces by electrooligomerization on glassy carbon substrate (the two monomers with shorter alkyl chains), or as chiral additive in achiral ionic liquid (the monomer with longest alkyl chains). Discrimination is conveniently and reproducibly achieved in terms of significant potential differences for the two enantiomers, specularly inverting either probe or selector configuration. In one case successful discrimination is also observed with the two probe enantiomers concurrently present, either as racemate or with enantiomeric excesses, neatly accounted for by the peak current ratios. 相似文献