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An experimental study of the thermal decomposition of a β‐hydroxy alkene, 3‐methyl‐3‐buten‐1‐ol, in m‐xylene solution, has been carried out at five different temperatures in the range of 513.15–563.15 K. The temperature dependence of the rate constants for the decomposition of this compound in the corresponding Arrhenius equation is given by ln k (s?1) = (25.65 ± 1.52) ? (17,944 ± 814) (kJ·mol?1)·T?1. A computational study has been carried out at the M05–2X/6–31+G(d,p) level of theory to calculate the rate constants and the activation parameters by the classical transition state theory. There is a good agreement between the experimental and calculated rate constants and activation Gibbs energies. The bonding characteristics of reactant, transition state, and products have been investigated by the natural bond orbital analysis, which provides the natural atomic charges and the Wiberg bond indices. Based on the results obtained, the mechanism proposed is a one‐step process proceeding through a six‐membered cyclic transition state, being a concerted and slightly asynchronous process. The results have been compared with those obtained previously by us (Struct Chem 2013, 24, 1811–1816) for the thermal decomposition of 3‐buten‐1‐ol, in m‐xylene solution. We can conclude that in the compound studied in this work, 3‐methyl‐3‐buten‐1‐ol, the effect of substitution at position 3 by a weakly activating CH3 group is the stabilization of the transition state formed in the reaction and therefore a small increase in the rate of thermal decomposition. 相似文献
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Abstract Due to the wide use of polymers in medicine, researchers are required to solve a very important problem–to understand the interaction between materials of nonphysiological origin and the surrounding biological liquids, and tissues, particularly blood. 相似文献
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Wiedeking M Tabor SL Pavan J Volya A Aguilar AL Calderin IJ Campbell DB Cluff WT Diffenderfer E Fridmann J Hoffman CR Kemper KW Lee S Riley MA Roeder BT Teal C Tripathi V Wiedenhöver I 《Physical review letters》2005,94(13):132501
Excited states in 20O were populated in the reaction 10Be(14C,alpha) at Florida State University (FSU). Charged particles were detected with a particle telescope consisting of 4 annularly segmented Si surface barrier detectors and gamma radiation was detected with the FSU gamma detector array. Five new states were observed below 6 MeV from the alpha-gamma and alpha-gamma-gamma coincidence data. Shell model calculations suggest that most of the newly observed states are core-excited 1p-1h excitations across the N=Z=8 shell gap. Comparisons between experimental data and calculations for the neutron-rich O and F isotopes imply a steady reduction of the p-sd shell gap as neutrons are added. 相似文献
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Z.M. Babar Wan Mohd Azizi Solachuddin JA Ichwan Qamar Uddin Ahmed Abul Kalam Azad Imranul Mawa 《Natural product research》2019,33(15):2266-2270
The current study provides a way of extraction for both active NSO and WSE from Nigella sativa seeds using 98% methanol. About 1?kg of ground seeds was macerated by 1:2.5 w/v (g/mL) for 72?hours. After rotary evaporation and 7 days of continuous drying and chilling at 50 and 4?°C, NSO and WSE were obtained at the same instant. Solubility tests of 24 solvents and 11 thin layer chromatographic analyses while 2, 2-diphenyl-1-picrylhydrazyl free radical scavenging assay of NSO (73.66) , WSE (33.32) and NSO?+?WSE (78.22) against ascorbic acid (IC50?=?4.28?mg/mL) was performed. WSE was found to be highly soluble in water and 5% NaOH exhibiting the same Rf value of 0.95 for EtOH:DMSO (9:1) against the honey. WSE has revealed more than twofold higher anti-oxidant activity than others. Formulation of WSE with Tualang honey may provide better targeted hydrophilic drug delivery systems. 相似文献
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Sugam Kharel Kyle J. Cluff Nattamai Bhuvanesh John A. Gladysz Janet Blümel 《化学:亚洲杂志》2019,14(15):2704-2711
The three secondary phosphine oxides [CH2=CH(CH2)4]2HPO ( 1 ), [CH2=CH(CH2)5]2HPO ( 2 ), and [CH2=CH(CH2)6]2HPO ( 3 ), and two diphosphine dioxides, {[CH2=CH(CH2)6]2PO(CH2)7}2 ( 4 ) and {[CH2=CH(CH2)6]2PO(CH2)4}2 ( 5 ), incorporating long methylene chains, are described. The single crystal X‐ray structures of 1 , 2 , and 5 have been determined. The phosphine oxides 3 , 4 , and 5 have been adsorbed on silica in submonolayer quantities to give 3 a – 5 a . The 1H, 13C, and 31P solid‐state NMR spectra of polycrystalline 3 – 5 have been analyzed and compared with those of 3 a – 5 a . The changes of the solid‐state NMR characteristics upon adsorption and the surface mobilities of the phosphine oxides are discussed. 相似文献
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Garnet M. Cluff Michael A. Short Harvey Lui David I. McLean Haishan Zeng Mladen Korbelik Michael X. Chen 《Journal of Raman spectroscopy : JRS》2009,40(8):1087-1090
We have measured the micro‐Raman spectra of mouse tissues invaded by Lewis lung carcinoma (LLC). We have also carried out categorical principal component analysis (CATPCA) on the acquired spectra. The results indicate that the tumor tissues can be well discriminated from normal tissues by the first two principal components extracted from the spectra. Furthermore, we have found that the concentrations of nucleic acids and lipids/fatty acids in the tumor are considerably higher than those in the normal tissue, whereas the collagen concentration is lower. These differences can be detected and characterized by Raman images using the 788 cm−1 DNA/RNA band and the 1301 cm−1 lipid/fatty acid band. Copyright © 2009 John Wiley & Sons, Ltd. 相似文献
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