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Three-component reaction involving isoquinoline and dimethyl acethylenedicarboxylate in the presence of indole: Theoretical and experimental investigations of the reaction mechanism Prog. React. Kinet. Mech. (IF 0.439) Pub Date : 2021-01-19 Mohammad Zakarianezhad; Sayyed Mostafa Habibi-Khorassani; Batoul Makiabadi; Elham Zeydabadi
The reaction kinetics among isoquinoline, dimethyl acetylenedicarboxylate, and indole (as NH-acid) were investigated using ultraviolet (UV) spectrophotometry. The reaction rate equation was obtained, the dependence of the reaction rate on different reactants was determined, and the overall rate constant (kov) was calculated. By studying the effects of solvent, temperature, and concentration on the
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Application of the global search algorithm to analyze the kinetic mechanism of the thermal decomposition of flexible polyurethane foam Prog. React. Kinet. Mech. (IF 0.439) Pub Date : 2021-01-11 Yangui Chen; Hongzhou He; Zhongqing Liu
Accurate thermal decomposition mechanism and kinetic parameters are helpful to analyze the combustion process of flexible polyurethane foam. The thermal decomposition process of flexible polyurethane foam products (amine derivatives) was ignored in the past. Three thermal decomposition mechanisms of flexible polyurethane foam were proposed according to the thermogravimetry experiment of flexible polyurethane
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Theoretical study on the reaction between silacyclopropenylidene and three-membered heterocyclic compounds (azirane and oxirane): An alternative approach to the formation of heterocyclic silylene Prog. React. Kinet. Mech. (IF 0.439) Pub Date : 2020-06-19 Xiaojun Tan; Mengyao Wu; Yilin Wang; Guizhi Shi; Jinsong Gu
The reaction mechanism between silacyclopropenylidene and three-membered heterocyclic compounds (azirane and oxirane) has been systematically investigated at the B3LYP/6-311+G* level of theory in order to better understand the reactivity of unsaturated cyclic silylene. Geometry optimizations and vibrational analyses have been conducted for the stationary points on the potential energy surface of the
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A highly efficient and stable Ni/SBA-15 catalyst for hydrogen production by ethanol steam reforming Prog. React. Kinet. Mech. (IF 0.439) Pub Date : 2020-06-03 Xia An; Jia Ren; Weitao Hu; Xu Wu; Xianmei Xie
The production of hydrogen by steam reforming of ethanol was carried out on SBA-15-supported nano NiO catalyst synthesized by the equivalent-volume impregnation method with two different Ni sources (nickel nitrate and nickel sulfamate). The catalyst was characterized by N2 adsorption–desorption, X-ray diffraction, X-ray photoelectron spectroscopy, and transmission electron microscopy to examine the
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Methane–propane hydrate formation and memory effect study with a reaction kinetics model Prog. React. Kinet. Mech. (IF 0.439) Pub Date : 2020-05-27 Wei Ke; Guang-Jin Chen; Daoyi Chen
Although natural gas hydrates and hydrate exploration have been extensively studied for decades, the reaction kinetics and nucleation mechanism of hydrate formation is not fully understood. In its early stage, gas hydrate formation can be assumed to be an autocatalytic kinetic reaction with nucleation and initial growth. In this work, a reaction kinetics model has been established to form structure
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Theoretical studies on the kinetics of the hydrogen-abstraction reactions from 1,3,5-trioxane and 1,4-dioxane by OH radicals Prog. React. Kinet. Mech. (IF 0.439) Pub Date : 2020-02-05 Vahid Saheb; Aidin Bahadori
Theoretical investigations have been performed on the kinetics of bimolecular hydrogen-abstraction reactions of 1,3,5-trioxane and 1,4-dioxane cyclic ethers with OH radicals. Hydrogen abstraction from both axial and equatorial positions of 1,3,5-trioxane and 1,4-dioxane was considered. Optimization of the structures, and the calculation of energies, vibrational frequencies and moments of inertia for
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A [1 + 2] cycloaddition instead of usual [2 + 3] cycloaddition between the B12N12 cluster and methyl azide: Potential energy surface calculations and Born–Oppenheimer molecular dynamics simulations Prog. React. Kinet. Mech. (IF 0.439) Pub Date : 2020-01-30 Parvaneh Pakravan; Seyyed Amir Siadati
We have examined here the possibility of functionalization of the B12N12 cluster by methyl azide by means of a [2 + 3] cycloaddition reaction in analogy with the spontaneous functionalization of C20 fullerene using the same reaction. To achieve more reliable data, all possible interactions at different positions and orientations were considered by reaction channel study and potential energy surface
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Prediction of esterification rate constants for secondary alkan-2-ols based on one- and two-parameter Taft equations Prog. React. Kinet. Mech. (IF 0.439) Pub Date : 2020-01-23 Ján Vojtko; Jaroslav Durdiak; Zuzana Lukáčová-Chomisteková; Peter Tomčík
Equilibrium constants and reaction rate constants for the esterification of secondary alkan-2-ols with acetic acid were measured at 60°C in 1,4-dioxane. Taft coefficients, as single parameter (without inductive effects), and two-parameter correlation (including inductive and steric effects), of the measurements were used for the prediction of esterification rate constants for secondary alkan-2-ols
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Magnetically separable Fe3O4-supported Ru–Ni bimetallic catalysts for diformyltricyclodecanes hydrogenation to value-added fine chemicals Prog. React. Kinet. Mech. (IF 0.439) Pub Date : 2020-01-23 Hongyi Li; Yubo Ma
A series of magnetically separable catalysts based on Ru–Ni bimetallic compounds supported on Fe3O4 nanoparticles was prepared by the co-precipitation method. These catalysts were evaluated for diformyltricyclodecanes hydrogenation reactions, achieving 97% tricyclodecanedimethylol selectivity at 98% diformyltricyclodecanes conversion under mild conditions. The catalyst could be easily recovered by
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Influence of sulfating method on La–Ni–S2O82–/ZrO2–Al2O3 solid superacid catalyst for n-pentane isomerization Prog. React. Kinet. Mech. (IF 0.439) Pub Date : 2020-01-20 Haiqiang Zhao; Hua Song; Lele Zhao; Feng Li
La–Ni–S2O82–/ZrO2–Al2O3 catalysts were successfully prepared by two different methods of sulfate impregnation, and the physico-chemical properties of the catalysts were characterized by X-ray diffraction, Brunauer–Emmett–Teller analysis, Fourier transform infrared spectroscopy, pyridine adsorption–infrared spectroscopy, and X-ray photoelectron spectroscopy techniques. Catalytic activities were evaluated
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Study on the preparation of amine-modified silicate MCM-41 adsorbent and its H2S removal performance Prog. React. Kinet. Mech. (IF 0.439) Pub Date : 2019-12-29 Jiaojing Zhang; Hua Song; Yanguang Chen; Tianzhen Hao; Feng Li; Dandan Yuan; Xueqin Wang; Liang Zhao; Jinsen Gao
A series of APTMS ((3-aminopropyl)trimethoxysilane)-modified silicate MCM-41 adsorbents (x-APTMS/MCM-41, x is the volume of APTMS per 1 g of silicate MCM-41) with different APTMS contents was prepared, and the effects of APTMS content on the desulfurization performance of the APTMS/MCM-41 adsorbents were studied in a fixed adsorption bed using H2S and N2 mixture as a model gas. The as-prepared adsorbents
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Mechanism of reaction of silica and carbon for producing silicon carbide Prog. React. Kinet. Mech. (IF 0.439) Pub Date : 2019-12-04 Bahador Abolpour; Rahim Shamsoddini
The reaction kinetics of carbon reduction of silica were investigated using thermodynamic concepts and by fitting to relevant models the experimental data obtained for this reduction using a thermogravimetric unit in the temperature range of 1566 to 1933 K. The results show that the only way to produce SiC in this reduction is the reaction of Si, SiO, or SiO2 at the surface or by diffusion of SiO inside
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Preparation, characterization and catalytic performance of Pt supported on porous carbonaceous materials in the oxidation of toluene as a volatile organic compound Prog. React. Kinet. Mech. (IF 0.439) Pub Date : 2019-11-29 Niloofar Atashi; Mohammad Hasan Peyrovi; Nastaran Parsafard
Platinum-carbonaceous catalysts were prepared by the wet impregnation method and tested for catalytic oxidation of toluene as a volatile organic compound. The textural properties of the constructed catalysts were considered by X-ray diffraction, X-ray fluorescence, inductively coupled plasma – optical emission spectroscopy, Fourier transform infrared, scanning electron microscope and N2 adsorption–desorption
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Kinetic studies of isothermal decomposition of (NH4)4UO2(CO3)3 to uranium oxide Prog. React. Kinet. Mech. (IF 0.439) Pub Date : 2019-11-29 Korichi Smain; Aoudia Nacera; Benelmaddjat Hanane; Kaci Smina; Ousmaal Nafissa
The ammonium uranyl carbonate, (NH4)4UO2(CO3)3, is an important material used in UO2 and U3O8 ceramics production for the nuclear fuel fabrication. Thermal study and kinetic analysis of ammonium uranyl carbonate conversion under isothermal conditions has been studied in air atmosphere to obtain the tri-uranium octoxide (U3O8), using muffle furnace equipment, UV–visible spectrophotometer, gas adsorption
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Oxidation reaction mechanism and kinetics between OH radicals and alkyl-substituted aliphatic thiols: H-abstraction pathways Prog. React. Kinet. Mech. (IF 0.439) Pub Date : 2019-11-27 Arezoo Tahan; Abolfazl Shiroudi
Kinetic rate constants for the oxidation reaction of the hydroxyl radical with CH3SH, C2H5SH, n-C3H7SH, and iso-C3H7SH under inert (Ar) conditions over the temperature range 252–430 K have been studied theoretically using density functional theory along with various exchange–correlation functionals as well as the benchmark CBS-QB3 quantum chemical approach. Bimolecular rate constants were estimated
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An electron localization function analysis of the molecular mechanism and the C–O bond formation in the [3+2] cycloaddition reaction involving zwitterionic type between a nitrone and an electron deficient ethyne Prog. React. Kinet. Mech. (IF 0.439) Pub Date : 2019-10-14 Abdelilah Benallou; Habib El Alaoui El Abdallaoui; Hocine Garmes
The mechanistic nature of a [3+2] cycloaddition reaction involving zwitterionic species has been investigated, and the changes of electron density related to the O–C and C–C bond formation along the intrinsic reaction coordinate have been characterized. This polar [3+2] cycloaddition reaction, which takes place through a non-concerted two-stage one-step mechanism, proceeds with a moderate Gibbs free
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Heterogeneous catalysts in the aldol condensation of heptanal with cyclopentanone Prog. React. Kinet. Mech. (IF 0.439) Pub Date : 2019-10-10 Eva Vrbková; Tereza Kovářová; Eliška Vyskočilová; Libor Červený
A large number of heterogeneous catalysts were tested in the aldol condensation of heptanal with cyclopentanone. There are many possible products from this aldol condensation, among which the most desired is 2-heptylidenecyclopentanone. As heterogeneous catalysts, the following were tested: caesium modified zeolites, functionalized MCM-41, and single (MgO, CaO, ZnO) and double (Mo–Si, Mg–Al, Zn–Al)
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Ni2P/Al2O3 hydrodesulfurization catalysts prepared from hypophosphite under a nitrogen atmosphere Prog. React. Kinet. Mech. (IF 0.439) Pub Date : 2019-10-03 Yunwu Yu; Lianjie Liang; Yunxue Liu; Changwei Xu; Qing Wang; Wanyang Niu; Changwei Liu
A novel method for preparing Ni2P/Al2O3(L) catalysts in an N2 atmosphere by decomposition of hypophosphites was proposed, and Ni2P/Al2O3(T) catalyst was synthesized by the temperature programmed reduction method in a H2 atmosphere for comparison. These prepared catalysts were washed with deionized water to remove impurities. The X-ray diffraction, N2-adsorption specific surface area measurements, CO
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Proton transfer reaction confined within carbon nanotubes: Density functional theory and quantitative structure–property relationship analysis Prog. React. Kinet. Mech. (IF 0.439) Pub Date : 2019-09-18 Bilal Achouri; Yamina Belmiloud; Meziane Brahimi
In this work, we focus our attention on chemical reactions confined within carbon nanotubes. As a result of the confinement within carbon nanotubes, novel physical and chemical properties are found for the confined materials. We consider the feasibility of proton transfer inside carbon nanotubes. To do that, we have chosen formamide as the simplest real model for exhibiting the tautomerization in DNA
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Preparation of bimetallic Ni–Fe/MCM-41 catalysts and their catalytic activity for CO methanation Prog. React. Kinet. Mech. (IF 0.439) Pub Date : 2019-08-29 Zhang Jiaying
A series of Ni–Fe/MCM-41 bimetallic catalysts and also Ni/MCM-41 and Fe/MCM-41 catalysts were prepared by the incipient-wetness impregnation method and tested for their activity for CO methanation in a continuous-flow microreactor. The results showed that the catalytic activities of the Ni–Fe/MCM-41 bimetallic catalysts were much higher than those of the Ni/MCM-41 and Fe/MCM-41 catalysts at low temperatures
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1-Norbornyl cation may be in equilibrium with 2-norbornyl cation Prog. React. Kinet. Mech. (IF 0.439) Pub Date : 2019-08-22 Andrew Mamantov
New 1H and 13C NMR 400 MHZ spectra of the 2-Nb cation under stable ion conditions, for example, in SbF5/SO2F2/SO2ClF, −80 oC, show besides the usual 1H NMR resonances at δ 4.93, 2.82, 1.85, the never before seen singlet, δ 9.63, and doublet, δ 2.97 (J2,6 = 16.6 Hz), ratio 1.00 : 1.07, proposed to be due to resonance-stabilized bridgehead 1-Nb cationic enantiomers in equilibrium with 2-Nb cation. The
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New kinetic analysis of the Fenton reaction: Critical examination of the free radical – chain reaction concept Prog. React. Kinet. Mech. (IF 0.439) Pub Date : 2019-07-31 Mordechai L Kremer
Using [H2O2] in the molar range, the reaction with Fe2+ has two phases: in the first rapid phase, only a small fraction of the total O2 is evolved; the bulk of the gas is formed in a slow second phase. In interpretations based on the free radical model of Barb et al., the first phase has been identified with the ‘Fenton reaction’ (reaction of Fe2+with H2O2), while the second with catalytic decomposition
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Effects of metallic cobalt crystal phase on catalytic activity of cobalt catalysts supported on carbon nanotubes in Fischer–Tropsch synthesis Prog. React. Kinet. Mech. (IF 0.439) Pub Date : 2019-07-25 Ali Nakhaei Pour; Mohammadreza Housaindokht
The effects of metallic cobalt crystal phase on catalytic activity of cobalt catalysts in the Fischer–Tropsch synthesis were investigated in a continuous spinning basket reactor. The cobalt catalysts were prepared by impregnation of the cobalt active phase in a microemulsion system on multiwall carbon nanotube supports. A series of cobalt catalysts with different Co particle sizes was prepared by variation