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81.
Bo Xiao a Qingchun Yuan b a EaStChem School of Chemistry Purdie Building North Haugh University of St. rews Fife St. rews KY ST UK b Institute of Particle Science Engineering School of Processing Environmental & Mineral Engineering University of Leeds Houldworth Building Leeds LS JT UK 《中国颗粒学报》2009,7(2)
Hydrogen is expected to play an important role in future transportation as a promising alternative clean energy source to carbon-based fuels.One of the key challenges to commercialize hydrogen energy is to develop appropriate onboard hydrogen storage systems,capable of charging and discharging large quantities of hydrogen with fast enough kinetics to meet commercial requirements.Metal organic framework (MOF) is a new type of inorganic and organic hybrid nanoporous particulate materials.Its diverse networks can enhance hydrogen storage through tuning the structure and property of MOFs.The MOF materials so far developed adsorb hydrogen through weak disperston interactions,which allow significant quantity of hydrogen to be stored at cryogenic temperatures with fast kinetics.Novel MOFs are being developed to strengthen the interactions between hydrogen and MOFs in order to store hydrogen under ambient conditions.This review surveys the development of such candidate materials,their performance and future research needs. 相似文献
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William F. Wacholtz Joel T. Mague 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(12):1400-1402
The title compound, [Cd(C6H5S)2(C14H12N2)], exists as monomeric molecules with offset π-stacking interactions between the phenanthroline ligands in adjacent molecules. 相似文献
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A methodology is proposed for predicting the effective thermal conductivity of dilute suspensions of nanoparticles (nanofluids) based on rheology.The methodology uses the rheological data to infer microstructures of nanoparticles quantitatively,which is then incorporated into the conventional Hamilton-Crosser equation to predict the effective thermal conductivity of nanofluids.The methodology is experimentally validated using four types of nanofluids made of titania nanoparticles and titanate nanotubes dispersed in water and ethylene glycol.And the modified Hamilton-Crosser equation successfully predicted the effective thermal conductivity of the nanofluids. 相似文献
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Lhoussaine El Ghayati Yusuf Sert Nada Kheira Sebbar Youssef Ramli Noureddine Hamou Ahabchane Ahmed Talbaoui Joel T. Mague Brahim El Ibrahimi Mohamed Labd Taha El Mokhtar Essassi Nabil Al-Zaqri Ali Alsalme 《Journal of heterocyclic chemistry》2021,58(1):270-289
A series of newly pyrazolo-1,5-benzodiazepine derivatives ( 5 - 7 ) was performed and characterized by using 1H, 13C-NMR spectroscopic measurements. The molecular and crystal structures of two compounds 2 and 7 have also been further examined by single-crystal X-ray crystallography showing that the alkyl groups are beard by sulfur atom and to pyrazolic nitrogen atom in position 2 and not in position 1 of the tricyclic compounds as described in the literature. In addition, through Hirshfeld surface analysis, molecular docking studies, and DFT calculations, the closest contact between the active atoms of the compound can be determined. Also, the Monte Carlo simulations outcomes show that compounds 2 and 7 can be considered as a good acidic corrosion inhibitor for the aluminum metal, while emphasizing that the compound 7 provides enhanced prevention. Finally, compounds 1 to 7 were evaluated for their antibacterial activity against Gram-positive and Gram-negative microbial strains such as Escherichia coli, Pseudomonas aeruginosa, Staphylococcus aureus, and Streptococcus. The results obtained demonstrated the antibacterial activity of compounds 1 to 7 tested using the minimal inhibitory concentration. 相似文献
86.
Sanae Lahmidi El Hassane Anouar Mohamed El Hafi Otman El-Guourrami El Mokhtar Essassi Hanane Benzeid Abdulrahman I. Alharthi Joel T. Mague 《Journal of heterocyclic chemistry》2021,58(6):1268-1277
The incorporation of the piperidine ring into drugs may play an interesting role to fulfill significant tasks and act as an active ingredient in various treatments. Herein, three novel derivatives of 3-acetyl-2-hydroxybenzoic acid ( 3-5 ) containing a piperidine ring were synthesized through the rearrangement of triacetic acid lactone in the presence of piperidine. Their molecular structures were characterized by 1H and 13C NMR and single crystal X-ray diffraction techniques. The experimental data were compared with the predicted ones obtained in the polarizable continuum model at the B3LYP/6-311++G(d,p) level of theory. Relatively good correlations were obtained between the experimental data (spectral and Z-matrix coordinates) and the predicted ones, with correlation coefficients higher than 97%. The intercontacts between the closest units of 3-5 were identified through the analysis of the Hirshfeld surface and electrostatic potentials (ESP) maps. Hirshfeld surface and ESPs analyses reveal that the closest interactions between the units of the compounds are between hydrogen atoms (59%-67%). The antioxidant activity of 3-5 was evaluated using DPPH free radical scavenging and ABTS assays. They exhibit moderate antioxidant activity, which probably is attributable to the presence of a phenolic moiety in their basic skeleton. Molecular docking calculations suggest that 3-5 may mainly bind to the active binding site of peroxiredoxin 5 through strong and weak intermolecular hydrogen bonds. 相似文献
87.
Yuchen Du Prof. Dr. Alex McSkimming Prof. Dr. Joel T. Mague Prof. Dr. Robert A. Pascal Jr. 《Chemistry (Weinheim an der Bergstrasse, Germany)》2022,28(41):e202200931
Tetradecaphenyl-p-terphenyl ( 2 ) was synthesized from 2,3,5,6-tetraphenyl-1,4-diiodobenzene ( 11 ) by two methods. Ullmann coupling of 11 with pentaphenyliodobenzene ( 9 ) gave compound 2 in 1.7 % yield, and Sonogashira coupling of 11 with phenylacetylene, followed by a double Diels-Alder reaction of the product diyne 12 with tetracyclone ( 6 ), gave 2 in 1.5 % overall yield. The latter reaction also gave the monoaddition product 4-(phenylethynyl)-2,2′,3,3′,4′,5,5′,6,6′-nonaphenylbiphenyl ( 13 ) in 4 % overall yield. The X-ray structures of compounds 2 and 13 show them to possess core aromatic rings distorted into shallow boat conformations. Density functional calculations indicate that these unusual structures are not the lowest energy conformations in the gas phase and may be the result of packing forces in the crystal. In addition, while uncorrected DFT calculations indicate that the strain energy in compound 2 is approximately 50 kcal/mol, dispersion-corrected DFT calculations suggest that it is essentially unstrained, due to compensating, favorable, intramolecular interactions of its many phenyl rings. An attempted synthesis of tetradecaphenyl-o-terphenyl ( 4 ) by reaction of diphenylhexatriyne ( 14 ) with three equivalents of tetracyclone at 350 °C gave only the diadduct 2-(phenylethynyl)-2′,3,3′,4,4′,5,5′,6,6′-nonaphenylbiphenyl ( 15 ) in 17 % yield. Even higher temperatures failed to produce 4 and lowered the yield of 15 , perhaps due to rapid decomposition of the starting materials. Ullmann coupling of 3,4,5,6-tetraphenyl-1,2-diiodobenzene ( 16 ) and compound 9 also failed to give compound 4 . 相似文献
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