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Artigos de revistas sobre o tema "Kinetic and mechanistic study"

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Autor: Grafiati

Publicado: 31 de agosto de 2024

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1

Ramji, Harunal Rejan, Muhammad Qhaliff Zainal Ibidin, Nicolas Glandut, Joseph Absi e Lim Soh Fong. "Kinetic study and simulation of molybdenum borides for hydrogen evolution reaction". International Journal of Advances in Applied Sciences 13, n.º 3 (1 de setembro de 2024): 698. http://dx.doi.org/10.11591/ijaas.v13.i3.pp698-706.

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This paper presented the kinetic study of molybdenum borides via the Volmer-Heyrovsky-Tafel (V-H-T) mechanistic steps for hydrogen evolution reaction (HER). A theoretical approach was carried out to investigate the kinetic properties of several molybdenum boride materials for HER in 0.5 M H2SO4. Our findings offer definitive proof that the simulated results show that B, Mo, Mo2B, and α-MoB, proceed through V-H mechanistic steps (slower kinetics) while β-MoB and MoB2 exhibit V-H-T mechanistic steps with higher kinetics. The kinetic parameters were determined in terms of the standard rate constant parameters for the Volmer step (kV, k-V), Heyrovsky step (kH, k-H), and rate constant for the Tafel step (kT, k-T). The simulation was able to predict the overpotential at 10 mA/cm2, η10 recorded at approximately 780, 585, 480, 350, 310, and 300 mV for B, Mo, Mo2B, α-MoB, β-MoB, and MoB2 respectively. Based on these findings, the adopted mathematical model shows good coherency to the experimental findings. The simulation work provides a good numerical estimation of the characteristics of the electrocatalyst for HER. This paper successfully elucidated the reaction mechanisms (V-H-T steps) and understood the rate-limiting steps involved in the HER process on Mo-B materials.

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2

Wang, Fang, Hao Sun, Jingyu Sun, Xiujuan Jia, Yunju Zhang, Yizhen Tang, Xiumei Pan, Zhongmin Su, Lizhu Hao e Rongshun Wang. "Mechanistic and Kinetic Study of CH2O+O3Reaction". Journal of Physical Chemistry A 114, n.º 10 (18 de março de 2010): 3516–22. http://dx.doi.org/10.1021/jp910754b.

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3

Sultan, Salah M., e Edmund Bishop. "Mechanistic study and kinetic determination of vitamin C". Journal of Pharmaceutical and Biomedical Analysis 8, n.º 4 (janeiro de 1990): 345–51. http://dx.doi.org/10.1016/0731-7085(90)80048-t.

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4

Orzeł, Łukasz, Maria Oszajca, Justyna Polaczek, Dominika Porębska, Rudi van Eldik e Grażyna Stochel. "High-Pressure Mechanistic Insight into Bioinorganic NO Chemistry". Molecules 26, n.º 16 (16 de agosto de 2021): 4947. http://dx.doi.org/10.3390/molecules26164947.

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Pressure is one of the most important parameters controlling the kinetics of chemical reactions. The ability to combine high-pressure techniques with time-resolved spectroscopy has provided a powerful tool in the study of reaction mechanisms. This review is focused on the supporting role of high-pressure kinetic and spectroscopic methods in the exploration of nitric oxide bioinorganic chemistry. Nitric oxide and other reactive nitrogen species (RNS) are important biological mediators involved in both physiological and pathological processes. Understanding molecular mechanisms of their interactions with redox-active metal/non-metal centers in biological targets, such as cofactors, prosthetic groups, and proteins, is crucial for the improved therapy of various diseases. The present review is an attempt to demonstrate how the application of high-pressure kinetic and spectroscopic methods can add additional information, thus enabling the mechanistic interpretation of various NO bioinorganic reactions.

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5

Burch, Robert, Shik Chi Tsang e Ramdayal Swarnakar. "Kinetic and mechanistic study of the methane coupling reaction". Journal of the Chemical Society, Faraday Transactions 86, n.º 22 (1990): 3803. http://dx.doi.org/10.1039/ft9908603803.

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6

Hou, Hua, e Baoshan Wang. "Mechanistic and Kinetic Study of the O + CH2OH Reaction". Journal of Physical Chemistry A 109, n.º 21 (junho de 2005): 4796–803. http://dx.doi.org/10.1021/jp051189+.

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7

Zhang, Yunju, Jingyu Sun, Kai Chao, Hao Sun, Fang Wang, ShuWei Tang, Xiumei Pan, Jingping Zhang e Rongshun Wang. "Mechanistic and Kinetic Study of CF3CH═CH2 + OH Reaction". Journal of Physical Chemistry A 116, n.º 12 (12 de março de 2012): 3172–81. http://dx.doi.org/10.1021/jp209960c.

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8

Hou, Hua, Aixiao Li, Hongyi Hu, Yuzhen Li, Hui Li e Baoshan Wang. "Mechanistic and kinetic study of the CH3CO+O2 reaction". Journal of Chemical Physics 122, n.º 22 (8 de junho de 2005): 224304. http://dx.doi.org/10.1063/1.1897375.

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9

Sun, Jingyu, Yizhen Tang, Hao Sun, Yaru Pan, Xiujuan Jia, Xiumei Pan e Rongshun Wang. "Mechanistic and kinetic study of the OH+C2H5CN reaction". Chemical Physics Letters 463, n.º 4-6 (outubro de 2008): 315–21. http://dx.doi.org/10.1016/j.cplett.2008.08.055.

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10

OA, Olafadehan. "Mechanistic Kinetic Models for Catalytic Alkylation of Toluene with Methanol for Xylene Production". Petroleum & Petrochemical Engineering Journal 6, n.º 3 (29 de julho de 2022): 1–16. http://dx.doi.org/10.23880/ppej-16000307.

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Mechanistic kinetic models were developed for the catalytic alkylation of toluene with methanol over H-ZSM–5 coated silicon carbide (SiC) foam catalyst at atmospheric pressure in the temperature range of 623–723 K, molar methanol to toluene ratio of 2:1 and at different catalyst weight to the toluene molar flow rate in the range 0.72–5.5 kg catalyst h/kg mol toluene in a stainless-steel flow reactor fabricated to house the ceramic foam blocks coated with catalyst. The kinetic models developed for the transformation were Langmuir-Hinshelwood-Hougen-Watson (LHHW) rate expressions based on a reaction mechanism, which involved the adsorption of reactants species on the active catalyst sites, surface reaction of the adsorbed species to produce products and desorption of products from the catalyst surface, assuming same kind of active sites on the catalyst. The optimization routine of Nelder-Mead simplex method was used to estimate the inherent kinetic parameters in the proposed models. The selection of the best kinetic model amongst the rival kinetic models was based on physicochemical and thermodynamic tests and statistical analysis was employed to further validate the best model. The rate-determining step for the alkylation of toluene with methanol over H-ZSM-5 coated silicon carbide foam catalyst was found to be the surface reaction between adsorbed toluene and adsorbed methanol. Excellent agreement was obtained between the experimental rate of reaction and conversion of toluene and the model predictions, with absolute relative residuals being at most 3.8% for conversion and 3.9% for rate of reaction. The activation energies and enthalpies of adsorption were predicted, as well as, their corresponding pre-exponential factors. The results of this study can be used for sizing the alkylation reactor for xylene production and optimization studies.

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11

Pulikkal, Ajmal Koya, e Lalduhawma Chhakchhuak. "Quantitative Assessment of Structure Reactivity Correlation on Rapid Kinetics of Halogenated Aromatic Compounds: A Hydrodynamic Voltammetry Study". ECS Meeting Abstracts MA2022-02, n.º 60 (9 de outubro de 2022): 2470. http://dx.doi.org/10.1149/ma2022-02602470mtgabs.

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Halogenations are mostly rapid and cannot be studied by the conventional method, hence, hydrodynamic voltammetry which is based on voltammetric principles can be adopted to study these fast reactions, provided either a reactant or a product in the reaction is electro reducible. These reactions are mostly electrophillic substitution reactions and second order when molecular halogens are used as a reagent. Rapid kinetic studies on some important halogenated aromatic compounds at rotating platinum electrode (RPE) using hydrodynamic voltammetry are summarized and reviewed for a period of the last few years. The advancement made to the technique as well as its application for mechanistic purposes, electrode kinetic measurements, pharmaceutical, and analytical applications have been addressed. As an investigative tool, kinetics has been used to obtain thermodynamic data that allows a quantitative comparison of the reactivity of the two substrates such as activation energy, velocity constants, frequency factors, and entropy change. This aids in configuring the mechanistic route, from among those theoretically possible by checking the compatibility with experimentally observed facts.

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12

Wadhwani, Meena, e Shubha Jain. "Kinetics of Photochemical Oxidation of Glucose by Chloramine-T in Acidic Medium: A Mechanistic Approach". Advanced Materials Research 816-817 (setembro de 2013): 7–12. http://dx.doi.org/10.4028/www.scientific.net/amr.816-817.7.

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A simple, convenient and accurate method for the kinetic study of photochemical oxidation of glucose by chloramine-T in acidic medium is described. The kinetic investigation shows the first order dependence of reaction rate on chloramine-T. With excess concentration of other reactants the reaction rate follows fractional order kinetics with respect to substrate. The reaction is catalyzed by H+ ions as well. A small salt effect and increase in reaction rate with increasing the intensity of light source is also observed. Addition of p-toluene sulphonamide retards the reaction rate. A suitable mechanism in agreement with observed kinetics has been proposed

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13

Delbaere, S., J. C. Micheau, J. Berthet e G. Vermeersch. "Contribution of NMR spectroscopy to the mechanistic understanding of photochromism". International Journal of Photoenergy 6, n.º 4 (2004): 151–58. http://dx.doi.org/10.1155/s1110662x04000194.

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Along with classical UV-Visible spectroscopy allowing for the determination of intrinsic properties(λmax,ε), multinuclear NMR spectroscopy is a promising and useful tool for studying photochromic reactions. UV irradiation of the initial structure leads to the formation of photoproducts, which can be structurally identified by 1D and 2D NMR experiments. The kinetics of thermal back reaction are monitored by directly and separately measuring the concentrations of each long-living species at regular time intervals in NMR spectra. A plausible reaction mechanism can therefore be proposed. Based on this mechanism, the kinetic analysis and the study of the effects of temperature lead to the determination of the kinetic and thermodynamic parameters (rate coefficients, enthalpy and entropy of activation) of the photochromic system under investigation. This process has been applied to several photochromic families, spirooxazines and benzo- and naphtho-pyrans.

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14

Zhang, Haoshuang, Li Liu e Hongwei Ji. "Mechanistic Study and Kinetic Determination of Cu (II) by the Catalytic Kinetic Spectrophotometric Method". Journal of Ocean University of China 18, n.º 1 (10 de janeiro de 2019): 144–50. http://dx.doi.org/10.1007/s11802-019-3592-4.

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15

Altarawneh, Mohammednoor, e Bogdan Z. Dlugogorski. "A Mechanistic and Kinetic Study on the Decomposition of Morpholine". Journal of Physical Chemistry A 116, n.º 29 (11 de julho de 2012): 7703–11. http://dx.doi.org/10.1021/jp303463j.

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16

Klotz, Bjoern G., Arwid Bierbach, Ian Barnes e Karl H. Becker. "Kinetic and Mechanistic Study of the Atmospheric Chemistry of Muconaldehydes". Environmental Science & Technology 29, n.º 9 (setembro de 1995): 2322–32. http://dx.doi.org/10.1021/es00009a026.

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17

Wine, P. H., R. J. Astalos e R. L. Mauldin. "Kinetic and mechanistic study of the hydroxyl + formic acid reaction". Journal of Physical Chemistry 89, n.º 12 (junho de 1985): 2620–24. http://dx.doi.org/10.1021/j100258a037.

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18

Liu, Hong-xia, Yu-chang Liu, Su-qin Wan e Jing-yao Liu. "Reaction of Cl with CF3CH2OCHO: A mechanistic and kinetic study". Journal of Molecular Structure: THEOCHEM 944, n.º 1-3 (março de 2010): 124–31. http://dx.doi.org/10.1016/j.theochem.2009.12.041.

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19

Bode, Moira L., e Perry T. Kaye. "A kinetic and mechanistic study of the Baylis-Hillman reaction". Tetrahedron Letters 32, n.º 40 (setembro de 1991): 5611–14. http://dx.doi.org/10.1016/0040-4039(91)80098-q.

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20

Sundar, M., D. Easwaramoorthy, S. Kutti Rani e I. Mohammed Bilal. "Mn(II) catalysed decomposition of peroxomonosulphate – Kinetic and mechanistic study". Catalysis Communications 9, n.º 14 (agosto de 2008): 2340–44. http://dx.doi.org/10.1016/j.catcom.2008.05.024.

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21

Gao, Hong, Ying Wang, Qin Wang e JingYao Liu. "Mechanistic study and kinetic properties of the CF3CHO + Cl reaction". Science China Chemistry 55, n.º 10 (4 de setembro de 2012): 2197–201. http://dx.doi.org/10.1007/s11426-012-4745-0.

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22

Reznichenko, AlexanderâL, Frank Hampel e KaiâC Hultzsch. "Kinetic Resolution of Aminoalkenes by Asymmetric Hydroamination: A Mechanistic Study". Chemistry - A European Journal 15, n.º 46 (23 de novembro de 2009): 12819–27. http://dx.doi.org/10.1002/chem.200902229.

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23

Kemnitz, E., e K. U. Niedersen. "Isomerization Reactions of 1,1,2,2-Tetrafluoroethane: A Kinetic and Mechanistic Study". Journal of Catalysis 155, n.º 2 (setembro de 1995): 283–89. http://dx.doi.org/10.1006/jcat.1995.1210.

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24

Vega, M. F., E. Díaz-Faes e C. Barriocanal. "Kinetic and mechanistic study of CO2 adsorption on activated hydrochars". Journal of CO2 Utilization 81 (março de 2024): 102716. http://dx.doi.org/10.1016/j.jcou.2024.102716.

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25

Zhong, Li, Ya Gao, Xiayu Chen, Wei Yao e Shujin Li. "Mechanistic and kinetic study on the ozonolysis of 2,4-hexadienedial". Structural Chemistry 25, n.º 5 (19 de março de 2014): 1405–14. http://dx.doi.org/10.1007/s11224-014-0418-2.

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26

Puchelle, Valentin, Haiqin Du, Nicolas Illy e Philippe Guégan. "Polymerization of epoxide monomers promoted by tBuP4 phosphazene base: a comparative study of kinetic behavior". Polymer Chemistry 11, n.º 21 (2020): 3585–92. http://dx.doi.org/10.1039/d0py00437e.

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27

Hao, Zijun, Ling Guo, Minmin Xing e Qian Zhang. "Mechanistic study of ethanol steam reforming on TM–Mo6S8 clusters: a DFT study". Catalysis Science & Technology 9, n.º 7 (2019): 1631–43. http://dx.doi.org/10.1039/c8cy02151a.

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The mechanism of ethanol steam reforming (ESR) on TM–Mo₆S₈ (TM = Pt, Pd) clusters is systematically investigated using a combination of the microscopic kinetic model, energetic span model (ESM) and d-band model under density functional theory (DFT) calculations.

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28

Fawzy, Ahmed, Saleh A. Ahmed, Ismail I. Althagafi, Moataz H. Morad e Khalid S. Khairou. "Kinetics and Mechanistic Study of Permanganate Oxidation of Fluorenone Hydrazone in Alkaline Medium". Advances in Physical Chemistry 2016 (25 de julho de 2016): 1–9. http://dx.doi.org/10.1155/2016/4526578.

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The oxidation kinetics of fluorenone hydrazone (FH) using potassium permanganate in alkaline medium were measured at a constant ionic strength of 0.1 mol dm−3 and at 25°C using UV/VIS spectrophotometer. A first-order kinetics has been monitored in the reaction of FH with respect to [permanganate]. Less-than-unit order dependence of the reaction on [FH] and [OH−] was revealed. No pronounced effect on the reaction rate by increasing ionic strength was recorded. Intervention of free radicals was observed in the reaction. The reaction mechanism describing the kinetic results was illustrated which involves formation of 1 : 1 intermediate complex between fluorenone hydrazones and the active species of permanganate. 9H-Fluorenone as the corresponding ketone was found to be the final oxidation product of fluorenone hydrazone as confirmed by GC/MS analysis and FT-IR spectroscopy. The expression rate law for the oxidation reaction was deduced. The reaction constants and mechanism have been evaluated. The activation parameters associated with the rate-limiting step of the reaction, along with the thermodynamic quantities of the equilibrium constants, have been calculated and discussed.

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29

Rajalakshmi, K., e T. Ramachandramoorthy. "Oxidation of Chalcones by Morpholinium Chlorochromate with Oxalic Acid as Catalyst: Kinetic and Mechanistic Study". Journal of Chemistry 2013 (2013): 1–5. http://dx.doi.org/10.1155/2013/240102.

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The kinetics of oxidation of chalcones by morpholinium chlorochromate (MCC) has been studied in 55% acetic acid-water (v/v) medium. The reaction showed unit order dependence each with respect to oxidant and catalyst and fractional order with respect to substrate and H+ion. Increased ionic strength has no effect on the reaction rate. In the case of substituted chalcones, the order with respect to substrate varies depending upon the nature of the substituent present in the ring. In general, the electron withdrawing substituents retard the reaction rate while the electron releasing substituents enhance the rate of the reaction. From the kinetic data obtained, the activation parameters have been calculated and a suitable mechanism has been proposed.

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30

Rehan, Mohammad, Girish M. Kale e Xiaojun Lai. "An in situ EDXRD kinetic and mechanistic study of the hydrothermal crystallization of TiO2 nanoparticles from nitric acid peptized sol–gel". CrystEngComm 17, n.º 9 (2015): 2013–20. http://dx.doi.org/10.1039/c4ce02270j.

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In situ EDXRD has been used to probe the reaction kinetics and mechanism of the hydrothermal crystallization of TiO₂ nanoparticles. The process was found to involve a diffusion-controlled mechanism based on the Avrami–Erofe'ev kinetic model.

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31

Fedunik-Hofman, Larissa, Alicia Bayon e Scott W. Donne. "Kinetics of Solid-Gas Reactions and Their Application to Carbonate Looping Systems". Energies 12, n.º 15 (2 de agosto de 2019): 2981. http://dx.doi.org/10.3390/en12152981.

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Reaction kinetics is an important field of study in chemical engineering to translate laboratory-scale studies to large-scale reactor conditions. The procedures used to determine kinetic parameters (activation energy, pre-exponential factor and the reaction model) include model-fitting, model-free and generalized methods, which have been extensively used in published literature to model solid-gas reactions. A comprehensive review of kinetic analysis methods will be presented using the example of carbonate looping, an important process applied to thermochemical energy storage and carbon capture technologies. The kinetic parameters obtained by different methods for both the calcination and carbonation reactions are compared. The experimental conditions, material properties and the kinetic method are found to strongly influence the kinetic parameters and recommendations are provided for the analysis of both reactions. Of the methods, isoconversional techniques are encouraged to arrive at non-mechanistic parameters for calcination, while for carbonation, material characterization is recommended before choosing a specific kinetic analysis method.

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32

Mutnuru, Kalyana Chakravarthy, e Ramakrishna Karipeddi. "Effect of Cetyltrimethylammonium Bromide and Sodium Dodecyl Sulphate on Oxidation of Indigo Carmine with Potassium Peroxy Diphosphate: A Kinetic and Mechanistic Study". Asian Journal of Chemistry 34, n.º 11 (2022): 2994–3000. http://dx.doi.org/10.14233/ajchem.2022.23948.

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The oxidative kinetic study of Indigo carmine (IC) with potassium peroxydiphosphate (PDP) in absence and presence of cationic cetyl-trimethylammonium bromide (CTAB) and anionic sodium dodecyl sulphate (SDS) micelles was studied in an aqueous sulphuric acid medium by maintaining the ionic strength at 3.0 mol dm-3 using sodium sulphate. The pseudo-zero-order constant was determined from the linear plots of absorbance versus time under the conditions [IC] < [PDP]. The reaction obeys zero-order kinetics with respect to varying [IC], first order kinetics with respect to varying [H+] and [PDP] in the absence and in presence of micelles. The reaction rate was accelerated with varying [CTAB] and [SDS] and reached a limiting value. The [surfactant] rate profile has limited nature since the reaction is unimolecular on the micelle surface. The binding constant of peroxy diphosphate was also determined with CTAB and SDS micelles by applying Berezin equation for the kinetic pattern.

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33

Hedayati Marzbali, Mojtaba, Amir Saberi, Pobitra Halder, Jorge Paz-Ferreiro, Srinivasaiah Dasappa e Kalpit Shah. "Mechanistic and kinetic study of the hydrothermal treatment of paunch waste". Chemical Engineering Research and Design 177 (janeiro de 2022): 541–53. http://dx.doi.org/10.1016/j.cherd.2021.11.018.

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34

Mansoor, S. Sheik. "Oxidation of Methionine by Tripropylammonium Fluorochromate-A Kinetic and Mechanistic Study". E-Journal of Chemistry 8, n.º 2 (2011): 643–48. http://dx.doi.org/10.1155/2011/945236.

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The kinetics of oxidation of methionine (Met) by tripropylammonium fluorochromate (TriPAFC) has been studied in the presence of chloroacetic acid in aqueous acetic acid medium. The reaction is first order with respect to methionine, TriPAFC and acid. The reaction rate has been determined at different temperatures and activation parameters calculated. With an increase in the amount of acetic acid in its aqueous mixture, the rate increases. The reaction does not induce polymerization of acrylonitrile. A suitable mechanism has been proposed.

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35

Al Rashidi, Mariam J., Abdelkhaleq Chakir e Estelle Roth. "Heterogeneous Ozonolysis of Folpet and Dimethomorph: A Kinetic and Mechanistic Study". Journal of Physical Chemistry A 117, n.º 14 (27 de março de 2013): 2908–15. http://dx.doi.org/10.1021/jp3114896.

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Kulkarni, Raviraj M., Dinesh C. Bilehal e Sharanappa T. Nandibewoor. "Kinetic and Mechanistic Study of Oxidation of Sulfamethoxazole by Alkaline Permanganate". Inorganic Reaction Mechanisms 3, n.º 4 (janeiro de 2002): 239–47. http://dx.doi.org/10.1080/10286620290034728.

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37

van Nostrum, Cornelus F., Theo F. J. Veldhuis, Gert W. Bos e Wim E. Hennink. "Hydrolytic degradation of oligo(lactic acid): a kinetic and mechanistic study". Polymer 45, n.º 20 (setembro de 2004): 6779–87. http://dx.doi.org/10.1016/j.polymer.2004.08.001.

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38

Blackmond, Donna G. "Mechanistic study of the Soai autocatalytic reaction informed by kinetic analysis". Tetrahedron: Asymmetry 17, n.º 4 (fevereiro de 2006): 584–89. http://dx.doi.org/10.1016/j.tetasy.2006.01.012.

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Penders, Marcel H. G. M., Dave P. Jones, Dave Needham e Eddie G. Pelan. "Mechanistic study of equilibrium and kinetic behaviour of tea cream formation". Food Hydrocolloids 12, n.º 1 (janeiro de 1998): 9–15. http://dx.doi.org/10.1016/s0268-005x(98)00040-x.

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40

Baxter, Ryan D., e John Montgomery. "Mechanistic Study of Nickel-Catalyzed Ynal Reductive Cyclizations through Kinetic Analysis". Journal of the American Chemical Society 133, n.º 15 (20 de abril de 2011): 5728–31. http://dx.doi.org/10.1021/ja200867d.

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41

Hamza, Mohamed S. A., Alessandro Felluga, Lucio Randaccio, Giovanni Tauzher e Rudi van Eldik. "Kinetic and mechanistic study on the reaction of alkylcobaloximes with azoles". Dalton Transactions, n.º 22 (2004): 3835. http://dx.doi.org/10.1039/b412674b.

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42

Gutiérrez, María Marta, Graciela Beatriz Alluisetti, José Antonio Olabe e Valentín Tomás Amorebieta. "Nitrosation of N-methylhydroxylamine by nitroprusside. A kinetic and mechanistic study". Dalton Transactions, n.º 37 (2008): 5025. http://dx.doi.org/10.1039/b805329d.

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43

Galwey, Andrew K., e Genevieve M. Laverty. "A kinetic and mechanistic study of the dehydroxylation of calcium hydroxide". Thermochimica Acta 228 (novembro de 1993): 359–78. http://dx.doi.org/10.1016/0040-6031(93)80304-s.

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González-Sánchez, María I., Francisco García-Carmona, Hermenegilda Macià e Edelmira Valero. "Catalase-like activity of human methemoglobin: A kinetic and mechanistic study". Archives of Biochemistry and Biophysics 516, n.º 1 (dezembro de 2011): 10–20. http://dx.doi.org/10.1016/j.abb.2011.09.006.

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45

Eng, John, e Calvin H. Bartholomew. "Kinetic and Mechanistic Study of NOxReduction by NH3over H-Form Zeolites". Journal of Catalysis 171, n.º 1 (outubro de 1997): 14–26. http://dx.doi.org/10.1006/jcat.1997.1768.

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Eng, John, e Calvin H. Bartholomew. "Kinetic and Mechanistic Study of NOxReduction by NH3over H-Form Zeolites". Journal of Catalysis 171, n.º 1 (outubro de 1997): 27–44. http://dx.doi.org/10.1006/jcat.1997.1769.

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47

Morin, Julien, e Yuri Bedjanian. "Kinetic and Mechanistic Study of the Thermal Decomposition of Ethyl Nitrate". International Journal of Chemical Kinetics 49, n.º 5 (15 de março de 2017): 354–62. http://dx.doi.org/10.1002/kin.21080.

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48

BURCH, R., S. C. TSANG e R. SWARNAKAR. "ChemInform Abstract: Kinetic and Mechanistic Study of the Methane Coupling Reaction". ChemInform 22, n.º 8 (23 de agosto de 2010): no. http://dx.doi.org/10.1002/chin.199108073.

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49

Lindner, Christoph, Yinghao Liu, Konstantin Karaghiosoff, Boris Maryasin e Hendrik Zipse. "The Aza-Morita-Baylis-Hillman Reaction: A Mechanistic and Kinetic Study". Chemistry - A European Journal 19, n.º 20 (22 de março de 2013): 6429–34. http://dx.doi.org/10.1002/chem.201204006.

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50

XIE, HONG-BIN, YI-HONG DING e CHIA-CHUNG SUN. "RADICAL-MOLECULE REACTIONS HCO/HOC + C2H4: A MECHANISTIC STUDY". Journal of Theoretical and Computational Chemistry 04, n.º 04 (dezembro de 2005): 1029–55. http://dx.doi.org/10.1142/s0219633605001994.

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Resumo:

A detailed computational study is performed on the radical-molecule reactions between HCO/HOC and ethylene ( C 2 H 4) at the Gaussian-3//B3LYP/6-31G(d) level. For the HCO + C 2 H 4 reaction, the most favorable pathway is the direct C -addition forming the intermediate H 2 CCH 2 CHO , followed by a 1,2- H -shift leading to H 3 CCHCHO . Subsequently, there are two highly competitive dissociation pathways for H 3 CCHCHO : one is the formation of the direct H -extrusion product H 2 CCHCHO + H , and the other is the formation of C 2 H 5 + CO via the intermediate H 3 CCH 2 CO . The overall reaction barrier is 14.1 and 14.6 kcal/mol respectively, at the G3B3 level. The quasi-direct H -donation process to produce C 2 H 5 + CO with the barrier 16.5 kcal/mol is less competitive. Thus, only at higher temperatures, the HCO + C 2 H 4 reaction could play a role. In contrast, the HOC + C 2 H 4 reaction just need to overcome a small barrier 2.0 kcal/mol to generate C 2 H 5 + CO via the quasi-direct H -donation mechanism. This is suggestive of the potential importance of the HOC + C 2 H 4 reaction in combustion processes. However, the direct C -addition channel is much less competitive. The present kinetic data and orbital analysis show that the HCO radical has much higher reactivity than HOC , although the latter is more energetic. Till now, no kinetic study on the HOC radical has been reported, the present study can provide useful information on understanding the reactivity and depletion mechanism of the energetic HOC radical.

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