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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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Controlled hydrolysis experiments of the heterobimetallic alkoxide {Cu[Al(OPri)4]2}, were investigated. The progress of hydrolysis was monitored by the FT-IR and NMR spectroscopy. A blue colored gel appeared after four days of hydrolysis and the hydrolysis experiments were continued up to ten days. The elemental analysis and FT-IR spectrum revealed the presence of isopropoxy group in the gel obtained even after ten days of hydrolysis. The presence of carbon was further confirmed from the presence of a weak signal at 3.351 ppm in the 13C CP-NMR spectrum. The thermal analysis of the hydrolyzed gels in air also suggested that they were not simple hydroxides of copper and aluminum. The gels on one time heat treatment at 900 °C in air yielded inverse spinel CuAl2O4 as shown by the PXRD patterns. CuO was observed along with CuAl2O4 in the case of the fired product of the gel obtained after five or six days of hydrolysis which was absent in the fired product of ten days hydrolyzed gel. The phase pure spinel was nanocrystalline in nature as revealed by the analysis of PXRD pattern. TEM images revealed porous structured nanocrystallites. The optical property of the spinel was evaluated by the diffuse reflectance spectroscopy. Raman spectrum showed five bands at 767, 698, 595, 450 and 356 cm?1 conforming to the spinel structure. 相似文献
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The structure of freshly prepared Al(OPh)3, its decomposition product, the hydrolyzed products and their structural evolution were investigated employing 27Al MAS NMR spectroscopy, PXRD, TGA/DTA/DSC/FTIR techniques. In the 27Al MAS NMR spectrum of the aluminium phenoxide, three signals with the chemical shift at 3.78, 21 and 45 ppm were observed.
The chemical shift at 3.78 and 45 ppm revealed the presence of four and sixfold coordinated aluminum. The signal at 21 ppm
corresponded to fivefold coordinated aluminium. When the aluminium phenoxide was directly decomposed in air at 600 °C, it
resulted in amorphous product as evidenced from the PXRD pattern. The observed signals with chemical shifts at 10.1, 42, 73.6 ppm
in the 27Al MAS NMR spectrum indicated the presence of 6, 5 and 4 coordination for the aluminium atoms suggesting disordered transitional
γ-alumina to be the product. The hydrolysis studies of Al(OPh)3 with excess of water at 70 °C yielded bohemite (γ-AlOOH). The alumina obtained after dehydration at 600 °C was X-ray amorphous.
The dehydrated product at 600 °C showed the presence of four and six coordinated aluminium atoms in the 27Al MAS NMR spectrum confirming it to be ordered γ-Al2O3. Crystalline γ-Al2O3 was obtained on further heating at 800 °C. 相似文献
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Epsita?Ghanti Nobel?Tomar Prikshit?Gautam R.?NagarajanEmail author 《Journal of Sol-Gel Science and Technology》2011,57(1):12-15
Al(OPh)3 involving sterically hindered phenyl groups on ultrasonic assisted micro hydrolysis yielded a mixture of boehmite and bayerite
as deduced from the FTIR and powder X-ray diffraction pattern. In the thermogravimetric trace, the complete removal of decomposable
moieties of the hydrolyzed gel occurred around 530 °C. Calcining the gel at temperatures 600, 700, 800 and 900 °C showed crystalline
tetragonal δ-Al2O3 to be the product at 900 °C as deduced from FTIR, 27Al NMR and PXRD techniques. δ-Al2O3 showed a surface area of 135 m2/g with rectangular bar like morphology with the sizes below 50 nm in the TEM images. 相似文献
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