An experimental charge density study has been carried out on N-H+…O− bonds in the proton-transfer compound piperazinium oxalate as well as on the normal O-H…N bonds in the thiodiglycolic acid-4,4′-bipyridine complex, based on X-ray diffraction measurements at 130 K. The results are compared with those of the normal N-H…O bonds in 5-nitrouracil. In spite of the different crystal geometries, the N-H+…O− and the N-H…O bonds exhibit similar values of electron density and the associated curvatures at the hydrogen-acceptor bond critical points (BCPs). Surprisingly, the polarization parameters of the two BCPs are comparable (˜20%). The pseudoatomic charge on the protonated N atom (in N-H+…O−) is, however, much smaller (-0.05 e) in comparison to the unprotonated case (˜ -0.2 e). The O-H…N hydrogen bonds exhibit shorter H…N distances compared to the charged and the uncharged H…O bonds. Accordingly, the electron densities and the curvatures evaluated at the H…N critical points are also much higher. 相似文献
A series of (2E)‐1‐(5‐bromothiophen‐2‐yl)‐3‐(para‐substituted phenyl)prop‐2‐en‐1‐ones ( TB1 – TB11 ) was synthesized and tested for inhibitory activity toward human monoamine oxidase (hMAO). All compounds were found to be competitive, selective, and reversible toward hMAO‐B except (2E)‐1‐(5‐bromothiophen‐2‐yl)‐3‐(4‐nitrophenyl)prop‐2‐en‐1‐one ( TB7 ) and (2E)‐1‐(5‐bromothiophen‐2‐yl)‐3‐(4‐chlorophenyl)prop‐2‐en‐1‐one ( TB8 ), which were selective inhibitors of hMAO‐A. The most potent compound, (2E)‐1‐(5‐bromothiophen‐2‐yl)‐3‐[4‐(dimethylamino)phenyl]prop‐2‐en‐1‐one ( TB5 ), showed the best inhibitory activity and higher selectivity toward hMAO‐B, with Ki and SI values of 0.11±0.01 μm and 13.18, respectively. PAMPA assays for all compounds were carried out in order to evaluate the capacity of the compounds to cross the blood–brain barrier. Moreover, the most potent MAO‐B inhibitor, TB5 , was found to be nontoxic at 5 and 25 μm , with 95.75 and 84.59 % viability among cells, respectively. Molecular docking simulations were carried out to understand the crucial interactions responsible for selectivity and potency. 相似文献
Material research on perovskite‐type oxides (ABO3) has been driven by the recognition of their unique properties primarily attributed to the presence of oxygen octahedron (BO6). Since 2003, the discovery of strong coupling in TbMnO3 and BiFeO3 has stimulated new interests in understanding the relationship between magnetic and electric properties in perovskites. In this article, we report our recent work on the magnetic superexchange interaction and charge formation in copper‐doped LaFeO3 using high‐temperature neutron diffraction and thermoelectric measurements. In situ neutron diffraction measurements show a loss of antiferromagnetic ordering above 450°C. With an increase in Cu content, the (Fe, Cu)‐O bond length decreases and the (Fe, Cu)–O–(Fe, Cu) bond angle increases, which leads to an enhancement of the Fe–O–Fe superexchange interaction. Thermoelectric and electrical measurements show that the formation of electron holes in Cu‐doped LaFeO3 is a thermally activated process with two distinct regions with a transition temperature near 450°C, in congruence with the magnetic measurements. Our work show that Cu is in 3+ state in La(Fe,Cu)O3 at room temperature, resulting in the maximum superexchange interaction between Fe3+ ions. 相似文献
In this paper, experimental investigation on convective drying of mixed municipal solid wastes was conducted. The aim of this study was to determine the effect of temperature, change in composition and particle size on the overall drying rate coefficient and mass transfer coefficient. Particle size of the samples was determined and mass losses recorded with time when the samples were dried using convective dryer. Mass losses were used to determine moisture content, drying rate coefficient and mass transfer coefficient. Experimental results showing the effect of temperature, changes in the composition of organic waste and particle size were presented. 相似文献
Objectives: The aim of this in vitro study was to evaluate the effect of different desensitizers’ application on the microleakage of previously restored Class V composite resin restorations.
Materials and methods: Class V cavities were prepared on the buccal surfaces of 40 extracted human third molars. Forty box-shaped cavities were divided into four groups, based on the desensitizers used (n = 10). All teeth were restored with the same bonding agent and composite material. No desensitizer was applied in the control group. In the experimental groups, BisBlock, Gluma and Universal bonding agents were the desensitizers. The desensitizers were applied after completion of composite restorations according to manufacturers’ instructions. All specimens were then thermocycled at 5–55 °C, with a 10-s dwell time for 500 cycles. The samples were then immersed in 0.5% methylene blue dye for 24 h, sectioned into two equal halves, evaluated for microleakage using a stereomicroscope at 30× magnification and scored on a scale of 0–3. The data were analysed using the Kruskal–Wallis test at the significance level p < 0.05.
Results: There were no significant differences in microleakage after desensitizer application (p > 0.05). However, based on the obtained numerical values in our study, while the BisBlock and bonding groups showed lower microleakage at the occlusal margin, BisBlock, Gluma and bonding group showed lower microleakage at the gingival margin compared to the control group.
Conclusions: The application of desensitizers as a post-treatment option could be considered an advisable procedure to minimize microleakage. 相似文献
Attention is presently drawn to the development of a new and green alternative technique for the extraction of essential oil from citrus plant materials. This study was aimed at the extracting essential oil from orange and lemon peels using solvent-free microwave method. This process uses microwave-assisted hydro-diffusion technique to extract essential oil from citrus peels. Response surface methodology was used to investigate the effect of microwave power (200–1,000?W) and extraction time (10–40?min) on the essential oil yield. The oil extracted was characterized using Fourier transform infrared radiation (FTIR) and Gas chromatography–mass spectrometry analysis to determine the functional groups and chemical components present, respectively. The optimum yield of extract from orange and lemon peels were 3.7 and 2.0%, respectively at corresponding power of 1,000?W and time of 10?min. The analysis of variance results showed that the resulting models for both orange and lemon peels were significant and microwave power had greater influence on the extraction processes at both linear and quadratic levels. The FTIR analysis revealed prominent functional groups of alkenes that majorly constitute limonene compound at 1,642 and 1,643?cm?1 for orange and lemon peels, respectively. The present process permits fast and efficient extraction, avoids water and solvent consumption, and allows substantial energy savings. 相似文献
The newly developed Brillouin microscopy is used for the first time to measure in situ the longitudinal elastic stiffness coefficient in the GHz-range inside of glass-epoxy-metal joints as a function of distance from the substrates. Interphases with a local variation of mechanical properties are quantitatively characterized. These interphases possess unexpected widths of tens to hundreds of microns. Inside the interphases, the spatial variation of the longitudinal stiffness coefficient depends on the type of substrate, on the curing conditions for the epoxy and probably on the distribution of internal stresses. The obtained spatial mechanical profiles provide valuable insight into the morphology-driven mechanics of the interphase, but additional information is needed for a full understanding of their physical and chemical origin. The presented results prove the sensitivity of the Brillouin microscopy; the elastic stiffness coefficients are detected with an accuracy in the subpercentage range. The spatial resolution is better than 10 µm. 相似文献