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991.
Wanchao Hou Chunming Liu Sainan Li Yuchi Zhang Yongri Jin Xuwen Li Zhen Liu Huazhou Niu Jianli Xia 《Journal of separation science》2022,45(6):1170-1184
The extraction of Scutellaria baicalensis Georgi was investigated using the response surface methodology-genetic algorithm mathematical regression model, and the extraction variables were optimized to maximize the flavonoid yield. Furthermore, a simple and efficient ultrafiltration–liquid chromatography–mass spectrometry and molecular docking methods were developed for the rapid screening and identification of acetylcholinesterase inhibitors present in Scutellaria baicalensis Georgi. Subsequently, four major chemical constituents, namely baicalein, norwogonin, wogonin, and oroxylin A, were identified as potent acetylcholinesterase inhibitors. This novel approach, involving the use of ultrafiltration–liquid chromatography–mass spectrometry and molecular docking methods combined with stepwise flow rate counter-current chromatography and semi-preparative high-performance liquid chromatography, could potentially provide a powerful tool for the screening and extraction of acetylcholinesterase inhibitors from complex matrices and be a useful platform for the production of bioactive and nutraceutical ingredients. 相似文献
992.
Theoretical Investigations on Photodissociation Dynamics of Deuterated Alkyl Halides CD3CH2F 下载免费PDF全文
The product branching ratio between different products in multichannel reactions is as important as the overall rate of reaction, both in terms of practical applications (\emph{e.g}. models of combustion or atmosphere chemistry) in understanding the fundamental mechanisms of such chemical reactions. A global ground state potential energy surface for the dissociation reaction of deuterated alkyl halide CD\begin{document}$ _3 $\end{document} CH\begin{document}$ _2 $\end{document} F was computed at the CCSD(T)/CBS//B3LYP/aug-cc-pVDZ level of theory for all species. The decomposition of CD\begin{document}$ _3 $\end{document} CH\begin{document}$ _2 $\end{document} F is controversial concerning C\begin{document}$ - $\end{document} F bond dissociation reaction and molecular (HF, DF, H\begin{document}$ _2 $\end{document} , D\begin{document}$ _2 $\end{document} , HD) elimination reaction. Rice-Ramsperger-Kassel-Marcus (RRKM) calculations were applied to compute the rate constants for individual reaction steps and the relative product branching ratios for the dissociation products were calculated using the steady-state approach. At the different energies studied, the RRKM method predicts that the main channel for DF or HF elimination from 1, 2-elimination of CD\begin{document}$ _3 $\end{document} CH\begin{document}$ _2 $\end{document} F is through a four-center transition state, whereas D\begin{document}$ _2 $\end{document} or H\begin{document}$ _2 $\end{document} elimination from 1, 1-elimination of CD\begin{document}$ _3 $\end{document} CH\begin{document}$ _2 $\end{document} F occurs through a direct three-center elimination. At 266, 248, and 193 nm photodissociation, the main product CD\begin{document}$ _2 $\end{document} CH\begin{document}$ _2 $\end{document} +DF branching ratios are computed to be 96.57%, 91.47%, and 48.52%, respectively; however, at 157 nm photodissociation, the product branching ratio is computed to be 16.11%. Based on these transition state structures and energies, the following photodissociation mechanisms are suggested: at 266, 248, 193 nm, CD\begin{document}$ _3 $\end{document} CH\begin{document}$ _2 $\end{document} F\begin{document}$ \rightarrow $\end{document} absorption of a photon\begin{document}$ \rightarrow $\end{document} TS5\begin{document}$ \rightarrow $\end{document} the formation of the major product CD\begin{document}$ _2 $\end{document} CH\begin{document}$ _2 $\end{document} +DF; at 157 nm, CD\begin{document}$ _3 $\end{document} CH\begin{document}$ _2 $\end{document} F\begin{document}$ \rightarrow $\end{document} absorption of a photon\begin{document}$ \rightarrow $\end{document} D/F interchange of TS1\begin{document}$ \rightarrow $\end{document} CDH\begin{document}$ _2 $\end{document} CDF\begin{document}$ \rightarrow $\end{document} H/F interchange of TS2\begin{document}$ \rightarrow $\end{document} CHD\begin{document}$ _2 $\end{document} CHDF\begin{document}$ \rightarrow $\end{document} the formation of the major product CHD\begin{document}$ _2 $\end{document} +CHDF. 相似文献
993.
Catechol adsorbed on TiO2 is one of the simplest models to explore the relevant properties of dye-sensitized solar cells. However, the effects of water and defects on the electronic levels and the excitonic properties of the catechol/TiO2 interface have been rarely explored. Here, we investigate four catechol/TiO2 interfaces aiming to study the influence of coverage, water, and defects on the electronic levels and the excitonic properties of the catechol/TiO2 interface through the first-principles many-body Green's function theory. We find that the adsorption of catechol on the rutile (110) surface increases the energies of both the TiO2 valence band maximum and conduction band minimum by approximately 0.7 eV. The increasing coverage and the presence of water can reduce the optical absorption of charge-transfer excitons with maximum oscillator strength. Regarding the reduced hydroxylated TiO2 substrate, the conduction band minimum decreases greatly, resulting in a sub-bandgap of 2.51 eV. The exciton distributions in the four investigated interfaces can spread across several unit cells, especially for the hydroxylated TiO2 substrate. Although the hydroxylated TiO2 substrate leads to a lower open-circuit voltage, it may increase the separation between photogenerated electrons and holes and may therefore be beneficial for improving the photovoltaic efficiency by controlling its concentration. Our results may provide guidance for the design of highly efficient solar cells in future. 相似文献
994.
Long Cheng Haonan Yang Xingyu Chen Guozhen Liu Dr. Yanan Guo Prof. Gongping Liu Prof. Wanqin Jin 《化学:亚洲杂志》2021,16(20):3162-3169
Graphene oxide (GO) is a promising two-dimensional building block for fabricating high-performance gas separation membranes. Whereas the tortuous transport pathway may increase the transport distance and lead to a low gas permeation rate, introducing spacers into GO laminates is an effective strategy to enlarge the interlayer channel for enhanced gas permeance. Herein, we propose to intercalate CO2-philic MIL-101(Cr) metal-organic framework nanocrystals into the GO laminates to construct a 2D/3D hybrid structure for gas separation. The interlayer channels were partially opened up to accelerate gas permeation. Meanwhile, the intrinsic pores of MIL-101 provided additional transport pathways, and the affinity of MIL-101 to CO2 molecules resulted in higher H2/CO2 diffusion selectivity, leading to a simultaneous enhancement in gas permeance and separation selectivity. The MIL-101(Cr)/GO membrane with optimal structures exhibited outstanding and stable mixed-gas separation performance with H2 permeance of 67.5 GPU and H2/CO2 selectivity of 30.3 during the 120-h continuous test, demonstrating its potential in H2 purification application. 相似文献
995.
Two Cp*−RhIII based trefoil knots were obtained in high yield under ambient conditions via the coordination-driven self-assembly of semi-rigid thioether dipyridyl ligand 1,4-bis[(pyridin-4-ylthio)methyl]benzene ( L1 ), ligand chloranilic acid (H2− CA ) and 6,11-dihydroxytetracene-5,12-dione (H2- TtDo ) with Cp*RhIII metal corner units, respectively. Furthermore, using the bulkier 4,4′-{[(2,5-dimethyl-1,4-phenylene)bis(methylene)]bis(sulfanediyl)}dipyridine ( L2 ) in the place of ligand L1 in the construction process resulted in the formation of a teranuclear metallacycle and a template-free Borromean ring in high yields thanks to significantly altered intermolecular forces between the constituent ligands induced by the sterically-hindering methyl groups of L2 , as demonstrated via a detailed X-ray crystallographic analysis and NMR spectroscopy. 相似文献
996.
Qianqian Hao Xiuquan Jia Dr. Jiping Ma Mingxia Gao Xiaomeng Fan Jin Gao Prof. Jie Xu 《化学:亚洲杂志》2021,16(11):1388-1391
Organic modifiers have shown promising potential for regulating the activity and selectivity of heterogeneous catalysts via tuning their surface properties. Despite the increasing application of organic modification technique in regulating the redox-acid catalysis of metal oxides, control of the acidity of metal oxide catalysts for enhanced reaction selectivity without sacrificing their redox activity remains a substantial challenge. Herein, we show the successful control of redox-acid catalysis of metal oxides with aprotic tertiary amine modifiers. Robust modification of manganese dioxide catalysts with N,N-dialkylcyclohexylamine selectively blocks the Lewis acid sites, with their redox activity mostly unaffected. This enables efficient synthesis of imines in high to excellent selectivity via aerobic oxidation of structurally diverse aryl amines. 相似文献
997.
The generation of free radicals is a key process in the formation and the collapse of the bubbles in water, however, the direct and dynamic observation of the radicals in this process at single bubbles has never been achieved. Here, the hydroxyl (OH.) and oxygen (O2.−) radicals at single oxygen bubbles are continuously traced using chemiluminescence (CL), in which these radicals at the bubble react with the surrounding luminol in the solution emitting the light. Varied increase trends of luminescence are observed in the generation of a bubble, floating, short parking at the water/air interface and the final explosion, revealing the complexity in the distribution of radicals at the bubble unprecedentedly. Despite more radicals are observed at the bubble generated at a deep position under the water for the stabilization, almost the same amount of radicals are included in the bubbles that is independent on the water pressure during the production of the bubble. This rich information collected from the dynamic study of bubbles illustrates the complicated generation and distribution process of radicals at the bubbles, and will facilitate the understanding of the function about the bubbles. 相似文献
998.
Dr. Weiwei Wang Dr. Shaochun Hou Dr. Erdou Li Prof. Dr. Zhanfeng Yang Dr. Chunlei Guo Dr. Qiang Li Dr. Hailong Jin Prof. Dr. Qiwei Wang Dr. Wei Wei 《ChemistryOpen》2021,10(12):1227-1233
Collector OA, oleic acid, is widely used industrially for fluorite flotation. Low selectivity, dispersibility and collecting capability of the OA collector are always observed. In this study, compared with flotation of dolomite, a collector mixture of OA and SPE (styrylphenol polyoxyethylene ether) demonstrated significantly better performances for the fluorite. An optimal mass ratio 4 : 1 OA : SPE was found, and the recovery of fluorite was increased from over 85 % to more than 94 % compared with pure OA. Furthermore, the dosage of the collector agent was reduced from 50 mg mL−1 to 20 mg mL−1, which did not negatively impact the recovery of dolomite. The results from the contact angle tests indicated that SPE selectively increased the surface hydrophobicity of fluorite but had little effect on dolomite. Besides, zeta potential measurements and IR analyses revealed that the addition of SPE led to strong chemical adsorption on the surface of fluorite, resulting in a significant difference in the flotation performances of the two minerals. Therefore, SPE-emulsified OA is corroborated to prompt more selectivity and collecting capability on flotation of fluorite over dolomite. 相似文献
999.
Low-cost and high-efficiency production of silicon-based material is the key to improve the energy density of lithium-ion batteries. Herein, we propose a novel structure of FeSi2–Si eutectic nanoparticles protected by the SiOx shell. FeSi2, as a buffer phase can improve the electrochemical stability of the electrode. A SiOx shell is formed on the surface of the nanoparticles through the passivation process. SiOx encapsulated FeSi2–Si eutectic nanoparticles exhibit excellent capacity of 674.9 mAh/g after 500 charge/discharge cycles. The capacity retention rate is above 90% after the stabilization process. This work provides a new nanomaterial design for high performance silicon-based anode materials of lithium-ion batteries. 相似文献
1000.
Cheng Tang Xiaoming Chen Hua Yao Haiyan Yin Xiaoping Ma Mingji Jin Xin Lu Quntao Wang Kun Meng Qipeng Yuan 《Molecules (Basel, Switzerland)》2021,26(11)
The purpose of this study was to develop mixed polymeric micelles with high drug loading capacity to improve the oral bioavailability of icaritin with Soluplus® and Poloxamer 407 using a creative acid-base shift (ABS) method, which exhibits the advantages of exclusion of organic solvents, high drug loading and ease of scaling-up. The feasibility of the ABS method was successfully demonstrated by studies of icaritin-loaded polymeric micelles (IPMs). The prepared IPMs were characterized to have a spherical shape with a size of 72.74 ± 0.51 nm, and 13.18% drug loading content. In vitro release tests confirmed the faster release of icaritin from IPMs compared to an oil suspension. Furthermore, bioavailability of icaritin in IPMs in beagle dogs displayed a 14.9-fold increase when compared with the oil suspension. Transcellular transport studies of IPMs across Caco-2 cell monolayers confirmed that the IPMs were endocytosed in their intact forms through macropinocytosis, clathrin-, and caveolae-mediated pathways. In conclusion, the results suggested that the mixed micelles of Soluplus® and Poloxamer 407 could be a feasible drug delivery system to enhance oral bioavailability of icaritin, and the ABS method might be a promising technology for the preparation of polymeric micelles to encapsulate poorly water-soluble weakly acidic and alkaline drugs. 相似文献