JOURNAL OF MATERIALS SCIENCE
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2022
·Vol. 57
·期 44
·20641-20653
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IF 4.682
Ren Meiqi,Dong Xiaoli,Wang Yu,Zheng Nan,Ma Hongchao,Zhang Xiufang
Conjugated microporous polymers have attracted significant attention in recent years due to their high porosity, broad functionality and excellent chemical stability. In this work, the small-sized layered structure of poly(phenylenethiazolo[5,4-d]thiazole) (p-PhTT) copolymer was achieved by a facile solvothermal-assisted exfoliation process in a polar organic solvent. Owing to the shorter diffusion length, the layered structure could enhance carrier diffusion from the interior to the surface, as well as provide more active sites in photocatalytic reaction. The obtained exfoliated p-PhTT copolymers show good dispersion and stability in aqueous solution and exhibit efficiently photocatalytic activity for degrading rhodamine B dye under visible-light irradiation. This effective method offers a promising strategy for exfoliating other organic porous polymers. Graphical Abstract
研究领域:
材料科学
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环境科学
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DOI
高影响因子
JOURNAL OF MOLECULAR LIQUIDS
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2023
·
IF 6
Liwei Cheng,Zhi Li,Jinlong Cui,Ran Zhu,Jia Li,Huibo Qin,Bei Liu,Guangjin Chen,Fulong Ning
In recent years, kinetic hydrate inhibitors (KHIs), as an important hydrate control method, have received extensive attention in the oil and gas industry. During the usage of KHIs, it is often necessary to add KHI synergists to maximize their hydrate inhibition performance. Therefore, the development of synergistic reagents with high-efficiency to improve inhibition performance of the KHIs is of great significance for the prevention and treatment of hydrates. In this work, we screened a series of imidazole reagents as KHIs synergists through experiments, and studied the synergistic mechanism between imidazole reagents and KHIs by molecular simulation. Our results demonstrate that the addition of low concentrations of imidazole reagents alone has no obvious inhibitory effect on methane hydrates, but show obvious synergistic hydrate inhibition effect with KHIs. Among the tested imidazole reagents, 2-propylimidazole shows the best synergistic effect with KHIs. The synergistic effect between 2-propylimidazole and KHIs is mainly reflected in two aspects. On the one hand, the adsorption of 2-propylimidazole molecules on the hydrate surface hinders the formation of hydrate. On the other hand, 2-propylimidazole molecules can promote the formation of methane bubbles and reduce the driving force for the formation of methane hydrates. Our research further expands the application of imidazole reagents in the prevention and control of hydrates, which is beneficial to enhance the commercial application of KHIs.
研究领域:
石油工程
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化学工程
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分子模拟
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高影响因子
JOURNAL OF MOLECULAR STRUCTURE
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2018
·
IF 2.011
Feng Su,Ziqing Sun,Weike Su,Xianrui Liang
The tautomerism of three benzimidazole compounds: Omeprazole sulfide, 1 , (R)-Lansoprazole, 2 , and Omeprazole sulfone , 3 were investigated by NMR with the effect of variant solvents and temperature. The dielectric constant of the medium and the ability of solvents to form hydrogen bond with the tautomer had a profound effect on the tautomeric equilibration. The chemical shifts and resonance lines of compounds 1–3 differed greatly in different solvent system mainly due to intra- and intermolecular hydrogen bonds. Variable temperature-nuclear magnetic resonance (VT-NMR) experiments showed that at 203 K the two tautomers of compound 1 were separated and determined to be 6:4 and those of compound 3 be 7:3. In contrast, compound 2 presented only one tautomer at the same temperature while the tautomerism was observed again with temperature increasing. The free energy of activation of the tautomeric interchange of compounds 1 – 3 were 13.77 kcal/mol, 13.47 kcal/mol and 13.06 kcal/mol, respectively. Density function theory (DFT) calculations results showed the tautomers of compound 2 had higher energy differences among the three compounds demonstrating only one preferred conformation existed at 203 K. The preferred conformations of compounds 1 and 3 were also given.
研究领域:
化学
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物理化学
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光谱学
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理论化学
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DOI
高影响因子
INORGANIC CHEMISTRY
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2022
·
IF 5.436
Chunpei Yu,Bonan Gu,Jiaxin Wang,Junhong Chen,Wenchao Zhang,Wei Shi,Gexing Yang,Xiaoting Lei,Junwu Zhu
The development of green primary explosives has become a “holy grail” of energetic materials research. Cu-based 5-nitrotetrazolate is considered one of the most promising candidates due to its excellent blasting power and environmentally benign nature. However, synthesizing Cu-based 5-nitrotetrazolate controllably and securely remains highly challenging. Herein, room-temperature anodization of metallic Cu and a Cu(I)–imidazole nanowire array on copper substrates in a sodium 5-nitrotetrazolate electrolyte leads to in situ electrosynthesis of Cu(I) 5-nitrotetrazolate (DBX-1, CuNT) and its analogue, Cu(II) 5-nitrotetrazolate [Cu(NT)2], respectively. Both obtained CuNT and Cu(NT)2 films demonstrate remarkable energy output and good laser-induced ignition performance. The thermal stability (Tp = 291 °C) and electrostatic safety (E50 = 2.54 mJ) of CuNT proved to be superior to those of Cu(NT)2 (Tp = 257 °C, and E50 = 0.57 mJ). Remarkably, this study provides an exciting new method for the rational design and development of Cu-based 5-nitrotetrazolate as a primary explosive for advanced initiating applications.
研究领域:
含能材料
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炸药化学
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电化学
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材料科学
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DOI
PubMed
高影响因子
JOURNAL OF CHROMATOGRAPHY A
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2025
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IF 4
Jing Lin,Dan Li,Peiyuan Luo,Laisheng Li
we reported a new phenylcarbamoylethylenediureido-β-cyclodextrin CSP (PUCDP) for HPLC, which was conveniently prepared by immobilizing the addition product of diethylenetriamino-β-CD with 3,5-dichlorophenyl isocyanate onto silica gel. After structural characterization, the chromatographic performance of PUCDP was preliminarily evaluated by using common 11 triazole pesticides as probes. The results showed that PUCDP had strong chiral separation abilities for all triazoles ( R s=1.44–3.70). Especially, it could first completely separate triazoles with two chiral centers such as cyproconazole, triadimenol, metconazole, paclobutrazol and bitertanol, into four peaks, respectively. Some effects on the separation and detection were investigated, including the composition of mobile phase, pH value, column temperature, and absorption wavelength. Based on comprehensive optimization of chromatographic conditions and a homemade PUCDP column, we established a new method for the simultaneous separation and determination of twelve triazole pesticide enantiomeric residues (flutriafol, cyproconazole, tebuconazole, and metconazole) in nine kinds of fruits and vegetables (apple, banana, orange, pear, cucumber, green pepper, tomato, wax gourd, cabbage). After simple QuEChERS pretreatment, samples were analyzed under the optimized conditions of a gradient elution program with acetonitrile-water (ACN H 2 O) containing 0.5 % triethylammonium acetate (TEAA) buffer (pH=6.30) as the mobile phase at a flow rate of 0.5 mL min -1 , a photo-diode array (PDA) detector at 220 nm, column temperature at 20 °C and an injection volume of 20 μL. The method exhibited good linear relationship ( R 2 =0.9941–0.9999) in the range of 0.5–60 mg l -1 for all triazole enantiomers. The limits of detection (LODs) and limits of quantification (LOQs) ranged from 0.05 to 0.10 mg kg -1 and 0.15 to 0.30 mg kg -1 , respectively. The average recoveries of all enantiomers were 81.60 %-104.08 % with intra -day and inter -day relative standard deviations (RSDs) of 1.91 %-3.50 % ( n = 5) and 2.05 %-4.49 % ( n = 15), respectively. The determination of 54 actual samples indicated the practicality of the method. This simultaneous determination method could save analysis time, and reduce solvent consumption with high analysis efficiency. The excellent performance of PUCDP was mainly related to the rich hydrogen bonds (donors and acceptors), the large π-π stacking and the extended cavity derived from the diphenylurea groups, which was consistent with the results of AutoDock molecular docking.
研究领域:
分析化学
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色谱技术
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农药残留分析
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食品安全
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手性分离技术
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产品关联
DOI
PubMed
高影响因子
CHEMICAL PHYSICS LETTERS
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2019
·
IF 1.901
Xuteng Xing,Xiaoyang Xu,Jihui Wang,Wenbin Hu
A novel multi-corrosion inhibitors-halloysite nanocomposite was successfully synthesized by stepwise loading 2-Mercaptobenzothiazole (MBT) and benzotriazole (BTA) into halloysite nanotubes (HNTs), then the insoluble Cu-BTA complex was introduced at the end of HNTs (defined as “Cu-BTA-MBT-HNTs”) to control the release rate of MBT and BTA. The prepared Cu-BTA-MBT-HNTs can not only reduce the release rate of MBT and BTA for achieving the sustained release effect, but also an acid-response complex corrosion inhibitors. Moreover, the Q235 steel in 3.5% NaCl + Cu-BTA-MBT-HNTs solution owns high inhibition efficiency. Therefore, the Cu-BTA-MBT-HNTs can be a very promising multi-corrosion inhibitors-halloysite nanocomposite.
研究领域:
材料科学
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腐蚀与防护
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DOI
高影响因子
MOLECULES
·
2023
·Vol. 28
·期 23
·7876
·
IF 4.6
Zhang Hu,Hongrui Dong,Zhenyu Si,Yurong Zhao,Yuanwei Liang
Infectious diseases pose a major challenge to human health, and there is an urgent need to develop new antimicrobial agents with excellent antibacterial activity. A series of novel triazolo[4,3-a]pyrazine derivatives were synthesized and their structures were characterized using various techniques, such as melting point,1H and13C nuclear magnetic resonance spectroscopy, mass spectrometry, and elemental analysis. All the synthesized compounds were evaluated for in vitro antibacterial activity using the microbroth dilution method. Among all the tested compounds, some showed moderate to good antibacterial activities against both Gram-positiveStaphylococcus aureusand Gram-negativeEscherichia colistrains. In particular, compound2eexhibited superior antibacterial activities (MICs: 32 μg/mL againstStaphylococcus aureusand 16 μg/mL againstEscherichia coli), which was comparable to the first-line antibacterial agent ampicillin. In addition, the structure–activity relationship of the triazolo[4,3-a]pyrazine derivatives was preliminarily investigated.Keywords:nitrogen-containing heterocycles;triazole compounds;triazolo[4,3-a]pyrazine derivatives;antibacterial activity
研究领域:
药物化学
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微生物学
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有机合成
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DOI
PubMed
高影响因子
TETRAHEDRON
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2020
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IF 2.233
Zhen-Hua Li,Xiao-Meng Sun,Jin-Jing Qin,Zhi-Yong Tan,Wen-Biao Wang,Yao Ma
An efficient and divergent synthesis of N -arylbenzimidazoles and N -arylindazoles from arylamino oximes based on reaction conditions selection was developed. The synthesis was approached by treating oximes with BTC and the chemoselectivity was regulated by the amount of Et 3 N. This switchable N–N and N–C bond formation process features mild reaction conditions, simple execution, high chemoselectivity and broad substrate scope.
研究领域:
有机化学
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合成化学
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DOI
高影响因子
ACS Applied Materials & Interfaces
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2019
·
IF 8.456
Qi Huang,Liping Guo,Ning Wang,Xiang Zhu,Shangbin Jin,Bien Tan
Conjugated microporous polymers (CMPs) with high surface areas, tunable building blocks, and fully conjugated structures have found important applications in optoelectronics. Here, we report a new series of CMPs with tunable band gaps by introducing thiazolo[5,4-d] thiazole as the linkage. Because they are synthetic polymers, the geometries and structures could be rationally designed. Their intrinsic wide visible-light absorption properties and layered architectures endow them with a promising photocatalytic performance. The role of geometries, surface areas, and morphologies of the CMPs in photocatalysis abilities is examined and discussed. The results indicate that geometries have a direct impact on the surface areas and morphologies of the CMPs and thus exert great influence on photocatalysis.
研究领域:
材料化学
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物理化学
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高分子科学
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光催化
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纳米材料
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能源化学
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DOI
高影响因子
SCIENCE OF THE TOTAL ENVIRONMENT
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2021
·
IF 7.963
Rujian He,Dong Guo,Zhan Huang,Yuan Kong,Chenyang Ji,Jinping Gu,Zhen-bin Zhang,Jinling Diao,Zhiqiang Zhou,Meirong Zhao,Jun Fan,Weiguang Zhang
In this study, the stereochemistry, stereoselective fungicidal bioactivity, and antifungal mechanism of chiral triazole fungicide metconazole were investigated. The configurations of metconazole stereoisomers were determined to be (1 R , 5 R )-metconazole, (1 R , 5 S )-metconazole, (1 S , 5 S )-metconazole, and (1 S , 5 R )-metconazole through using electronic circular dichroism spectroscopy. The bioactivities of four stereoisomers and their stereoisomer mixture toward Fusarium graminearum Schw and Alternaria triticina were found to be in the following order: (1 S , 5 R )-metconazole > the stereoisomer mixture > (1 S , 5 S )-metconazole > (1 R , 5 R )-metconazole > (1 R , 5 S )-metconazole. In addition, the fungicidal activities of (1 S , 5 R )-metconazole against two tested pathogens was 13.9–23.4 times higher than those of (1 R , 5 S )-metconazole. Molecular docking methodology was applied to characterize the docking energy and distances between Cytochrome P450 CYP51B and the metconazole stereoisomers, and (1 S , 5 R )-metconazole showed the strongest binding energy and the shortest distance binding to CYP51B than the other three stereoisomers. Moreover, enantioselective metabolisms of (1 S , 5 R )-metconazole and (1 R , 5 S )-metconazole by Fusarium graminearum Schw were investigated through NMR-based metabolomics. The amounts of alanine, arginine, acetate, ethanol, and dimethylamine produced in the presence of (1 R , 5 S )-metconazole were significantly higher than corresponding amounts in the presence of (1 S , 5 R )-metconazole, whereas the amounts of glucose, glycerol, glutamate, methionine, and trimethylamine formed in the presence of (1 R , 5 S )-metconazole were much less than those in the presence of (1 S , 5 R )-metconazole. This systematic investigation of metconazole stereoisomers would provide a new perception of metconazole in stereoisomeric level, including bioactivities, metabolic behaviors and antifungal mechanism.
研究领域:
植物病理学
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分子生物学
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农药科学
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DOI
高影响因子
WATER RESEARCH
·
2015
·
IF 5.528
Lu Wang,Yulei Liu,Jun Ma,Feng Zhao
Sulphamethoxazole (SMX) is extensively used in humans and livestock, but its appearance in natural water raises environmental concerns. This study demonstrated that SMX and its degradation product , 3-amino-5-methylisoxazole (3A5MI), could be effectively degraded in microbial fuel cell (MFC) reactors. Approximately 85% of 20 ppm SMX was degraded within 12 h, and this was a more rapid biodegradation rate than has been previously shown in the literature. In addition, 3A5MI, a toxic chemical that forms in the SMX degradation process, can be further mineralized. The degradation products of SMX were detected by mass spectrometry, and three speculated by-products were confirmed with chemical standards. It was observed that nitrogen atoms of SMX were progressively eliminated during the degradation process, which may relate with the degradation of SMX and 3A5MI. An antibacterial activity test showed that the biotoxicity of SMX towards Shewanella oneidensis MR-1 and Escherichia coli DH5α was greatly reduced after MFC treatment. Moreover, the ATP level of the MFC microbe was nearly threefold higher than that in open-circuit controls, which may be related to the rapid degradation of SMX in MFCs. This study can facilitate further investigations about the biodegradation of SMX.
研究领域:
环境科学
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微生物学
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产品关联
DOI
PubMed
高影响因子
ChemMedChem
·
2021
·Vol. 16
·期 15
·2354-2365
·
IF 3.466
Fang Yan Guo,Chang Ji Zheng,Meiyuan Wang,Jiangping Ai,Lan Ying Han,Liu Yang,Ye Fang Lu,Yu Xuan Yang,Ming Guan Piao,Hu-Ri Piao,Chun-Mei Jin,Cheng Hua Jin
Graphical Treating fungal infection : A series of imidazole fused imidazo[2,1- b ][1,3,4]thiadiazoles were synthesized as potent, selective inhibitors of fungal for Candida albicans reduced chronic dermatomucoso candidiasis. The most potent compound, 21 a , showed druglike properties with low cytotoxicity and hemolysis. Three series of new imidazole-fused imidazo[2,1- b ][1,3,4]thiadiazole analogues (compounds 20 a – g , 21 a – g , and 22 a – g ) have been synthesized, and their antibacterial and antifungal activities have been evaluated. All the target compounds showed strong antifungal activity and high selectivity for the test fungus Candida albicans over Gram-positive and -negative bacteria. N -((4-(2-Cyclopropyl-6-(4-fluorophenyl)imidazo[2,1- b ][1,3,4]thiadiazol-5-yl)-5-(6-methyl-pyridin-2-yl)-1 H -imidazol-2-yl)methyl)aniline ( 21 a ) showed the highest activity against C. albicans (MIC 50 =0.16 μg/mL), 13 and three times that of the positive control compounds gatifloxacin and fluconazole, respectively. Compounds 21 a and 20 e did not show cytotoxicity against human foreskin fibroblast-1 cells, and compound 21 a was as safe as the positive control compounds in hemolysis tests. These results strongly suggest that some of the compounds produced in this work have value for development as antifungal agents.
研究领域:
药理学
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微生物学
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DOI
PubMed
高影响因子
危险品化学品经营许可证（带存储）