Reaction kinetics of hydrogen addition reactions to methyl butenoate

2020 ◽  
Vol 22 (9) ◽  
pp. 5286-5292
Author(s):  
Yage Gao ◽  
Xiaoyu Li ◽  
Xiaoqing You
Keyword(s):  
Reaction Kinetics ◽  
Chemical Kinetics ◽  
Rate Constants ◽  
Methyl Esters ◽  
Hydrogen Abstraction ◽  
Addition Reactions ◽  
Hydrogen Addition ◽  
Kinetics Of

We study the chemical kinetics of hydrogen addition reactions of unsaturated methyl esters, methyl 2-butenoate and methyl 3-butenoate, and compare the rate constants with those of hydrogen abstraction reactions by H atom.

Reaction kinetics of hydrogen abstraction from polycyclic aromatic hydrocarbons by H atoms

2017 ◽  
Vol 19 (45) ◽  
pp. 30772-30780 ◽  
Author(s):  
Dingyu Hou ◽  
Xiaoqing You
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Reaction Kinetics ◽  
Aromatic Hydrocarbons ◽  
Rate Constants ◽  
Hydrogen Abstraction ◽  
Polycyclic Aromatic ◽  
Kinetics Of

We studied how the PAH structure, site, and size affect the rate constants of hydrogen abstraction reactions of PAH systematically.

Reaction kinetics of hydrogen addition to methyl 5-decenoate

Fuel ◽  
2021 ◽  
Vol 295 ◽  
pp. 120608
Author(s):  
Yage Gao ◽  
Xiaoqing You
Keyword(s):  
Reaction Kinetics ◽  
Hydrogen Addition ◽  
Kinetics Of

Towards high-level theoretical studies of large biodiesel molecules: an ONIOM [QCISD(T)/CBS:DFT] study of hydrogen abstraction reactions of CnH2n+1COOCmH2m+1 + H

2015 ◽  
Vol 17 (1) ◽  
pp. 200-208 ◽  
Author(s):  
Lidong Zhang ◽  
Peng Zhang
Keyword(s):  
Chemical Kinetics ◽  
Hydrogen Abstraction ◽  
Alkyl Ester ◽  
Theoretical Studies ◽  
Recent Interest ◽  
High Level ◽  
Kinetics Of

Recent interest in biodiesel combustion urges the need for the theoretical chemical kinetics of large alkyl ester molecules.

Modulation spectroscopy. Kinetics for the self-reactions of some α-aminoalkyl radicals in solution

1982 ◽  
Vol 60 (3) ◽  
pp. 274-278 ◽  
Author(s):  
Paul R. Marriott ◽  
Arlindo L. Castelhano ◽  
David Griller
Keyword(s):  
Absorption Spectrum ◽  
Reaction Kinetics ◽  
Unpaired Electron ◽  
Rate Constants ◽  
Lone Pair ◽  
The Self ◽  
Modulation Spectroscopy ◽  
Alkyl Radicals ◽  
Diffusion Controlled ◽  
Kinetics Of

The optical spectra and reaction kinetics of some a-aminoalkyl radicals, RĊHN(CH2R)2; R≡H, Me, Ph, were measured in solution using the technique of modulation spectroscopy. These radicals undergo diffusion controlled self-reaction with rate constants [Formula: see text]. When R≡Ph, the absorption spectrum has a well defined maximum at 346 nm; ε = 3390 M−1 cm−1, while the spectra when R≡H or Me were less intense [Formula: see text] and tailed into the visible. These spectra are substantially red-shifted when compared with those of simple alkyl radicals, an effect which is thought to be due to the interaction between the unpaired electron and the lone pair of electrons on nitrogen.

THE REACTION OF 2,2-DIPHENYL-1-PICRYLHYDRAZYL WITH SECONDARY AMINES

1958 ◽  
Vol 36 (12) ◽  
pp. 1729-1734 ◽  
Author(s):  
J. E. Hazell ◽  
K. E. Russell
Keyword(s):  
Secondary Amine ◽  
Rate Constants ◽  
Reaction Mechanisms ◽  
Hydrogen Abstraction ◽  
Activation Energies ◽  
Major Product ◽  
The Other ◽  
Secondary Amines ◽  
First Order ◽  
Kinetics Of

The reaction of DPPH (2,2-diphenyl-1-picrylhydrazyl) with N-phenyl-1-naphthylamine, N-phenyl-2-naphthylamine, diphenylamine, and methylaniline has been studied and has been shown to be primarily a hydrogen abstraction process. Two moles DPPH react with 1–1.15 moles secondary amine to give 1.7–1.8 moles 2,2-diphenyl-1-picrylhydrazine and further products.The reaction between DPPH and N-phenyl-1-naphthylamine is first order with respect to each reactant. The reaction of DPPH with the other amines is retarded by the major product 2,2-diphenyl-1-picrylhydrazine and the kinetics of the over-all reaction are complex. However second-order rate constants and activation energies have been obtained using initial rates of reaction. Possible reaction mechanisms are discussed.

scholarly journals Hydrogen Abstraction/Addition Reactions in Soot Surface Growth

2020 ◽  
Author(s):  
Qingzhao Chu ◽  
Baolu Shi ◽  
Hongyu Wang ◽  
Dongping Chen ◽  
Lijuan Liao
Keyword(s):  
Surface Diffusion ◽  
Rate Constants ◽  
Soot Formation ◽  
Reaction Pathway ◽  
Hydrogen Abstraction ◽  
Surface Reactions ◽  
Particle Surface ◽  
Free Edge ◽  
Addition Reactions ◽  
Gaseous Species

<p>The hydrogen abstraction (HB) and addition reactions (HD) by H radicals are examined on a series of polycyclic aromatic hydrocarbon (PAH) monomers and models of quasi-surfaces using quasi-classical trajectory (QCT) method. The QCT results reproduce the rate constants of HB reactions on PAH monomers from density function theory (DFT) in the range of 1500-2700 K. The PAH size has a minor impact on the rates of HB reactions especially at temperatures beyond 2100 K. By contrast, HD reactions have a clear size dependence and a larger PAH yields a higher rate. It is also found that the preferred reaction pathway changing from HB to HD reactions at ~1900 K. The rates of surface HB and HD reactions exceed those in the gas phase by nearly a factor of magnitude. Further analysis on the detailed trajectory of QCT method reveals that about 50% of the surface reactions can be attributed to the events of surface diffusion, which depends on the local energy transfer in the gas-surface interactions. However, this phenomenon is not preferred in PAH monomers as expected. Our finding here highlights the misinterpretation of surface reactions as the product of the first collision between gaseous species and particle surface, and surface diffusion induced reactions should be accounted for in the rates of surface HB and HD reactions. Rate constants of HB and HD reactions on each reactive site (surface zig-zag, surface free-edge and pocket free-edge sites) are calculated by QCT method, which are recommended for the further development of surface chemistry models in soot formation.</p>

Alkoxyphosphonium ions. 5. Kinetics of the Michaelis–Arbuzov intermediate

1986 ◽  
Vol 64 (6) ◽  
pp. 1156-1160 ◽  
Author(s):  
Edward S. Lewis ◽  
Bridget A. McCortney
Keyword(s):  
Propylene Carbonate ◽  
Methyl Iodide ◽  
Rate Constants ◽  
Methyl Esters ◽  
Ion Pairing ◽  
Stable Model ◽  
Trivalent Phosphorus ◽  
Conductivity Method ◽  
Rate Determining Step ◽  
Kinetics Of

Rates of formation and destruction of the alkoxyphosphonium ion, the intermediate in the Michaelis–Arbuzov reactions of some methyl esters of trivalent phosphorus acids with methyl iodide, are followed by a conductivity method in the solvent propylene carbonate. Specific conductances of the unstable intermediates are well estimated through stable model salts. Rate constants for both the alkylation of the reagent and the dealkylation of the intermediate are obtained. The conductivity time curves are simulated by adjusting rate constants for two sequential second order reactions, assuming no ion pairing at the concentrations used. In these measurements of the intermediate only, there is no rate-determining step; for the overall reaction the first step is in most cases rate-determining.

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