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2 edition of Kinetic studies of trifluoromethyl radical hydrogen abstraction reactions in the gas phase. found in the catalog.

Kinetic studies of trifluoromethyl radical hydrogen abstraction reactions in the gas phase.

Michael Robert Williams

Kinetic studies of trifluoromethyl radical hydrogen abstraction reactions in the gas phase.

by Michael Robert Williams

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  • 36 Currently reading

Published by University of Birmingham in Birmingham .
Written in English


Edition Notes

Thesis (M.Sc.) - Univ. of Birmingham, Dept of Chemistry.

ID Numbers
Open LibraryOL21621241M

The reaction of Cl atoms with dimethyl disulfide, CH 3 SSCH 3, was studied in the gas phase and over the temperature range – K with the very low pressure reactor (VLPR) reaction proceeds via two competing pathways: (a) hydrogen atom abstraction that produces CH 3 SSCH 2 radicals, with a rate given by the expression k 1a =( ± )× 10 –10 exp [–( ± )/RT. The gas phase hydrogen abstraction reaction kinetics of short chained oxygenated hydrocarbons of atmospheric relevance has been studied using density functional theory, basis set extrapolation procedures, Møller–Plesset second order perturbation theory and Coupled-Cluster Singles Doubles. The rate constants for the reaction of the OH radical with nine different oxygenated compounds: CH 3 OH.

The second part of the thesis describes a study of the comparison of the gas phase hydrogen abstraction reactions of trifluoromethyl and methyl radicals in the gas phase with n-butane, n-butyl fluoride and 1,1,1-trifluoropentane. Trifluoromethyl radicals were generated by the photolysis of trifluoromethyl iodide. @article{osti_, title = {Hydrogen Abstraction/Acetylene Addition Revealed}, author = {Parker, Dorian S. N. and Kaiser, Ralf I. and Troy, Tyler P. and Ahmed, Musahid}, abstractNote = {For almost half a century, polycyclic aromatic hydrocarbons (PAHs) have been proposed to play a key role in the astrochemical evolution of the interstellar medium (ISM) and in the chemistry of combustion.

@article{osti_, title = {Kinetic and ab initio theoretical study of hydrogen atom abstraction from thiols by thiyl radicals: Basis rate expressions for reactions of sulfur-centered radicals}, author = {Alnajjar, M S and Garrossian, M S and Autrey, S T and Ferris, K F and Franz, J A}, abstractNote = {Arrhenius rate expressions were determined for the abstraction of hydrogen atom from. The reaction of trifluoromethyl radicals with ammonia The reaction of trifluoromethyl radicals with ammonia Morris, E. R.; Thynne, J. C. J. E. R. MORRIS AND J. C. J. THYNNE Chemistry Department, Edinburgh University, Edinburgh, Scotland Abstract The reaction of trifluoromethyl radicals with ammonia in the gas phase has been studied in the temperature range .


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Kinetic studies of trifluoromethyl radical hydrogen abstraction reactions in the gas phase by Michael Robert Williams Download PDF EPUB FB2

Products of the radical reactions arising from t‐Bu 2 O 2, The rate constant for the recombination of trifluoromethyl radicals at T = K, International Journal of Chemical Kinetics, /(SICI) T. Bell, An evaluation of the kinetic data for hydrogen abstraction from silanes in the gas phase, Reviews of Chemical Cited by: Study of the Kinetics and Mechanisms of Alkoxy Radical Reactions in the Gas Phase (I).

Arrhenius Parameters for t-Butoxy Radical Reactions with Isobutane and Cyclohexane. Ab initio molecular orbital theory has been used to examine the kinetics and mechanism for the reaction of hydroxyl radical with methyl formate.

From the ab initio parameters the room temperature rate constant is calculated and found to be in good agreement with the experimental determination. It is found that 86% of the reaction proceeds via abstraction of the carbonyl hydrogen from methyl Cited by:   Hydrogen abstraction reactions between chloromethanes and the hydroxyl radical have been investigated by using ab initio molecular orbital theory.

Geometry optimizations and vibrational frequency calculations have been performed for all the reactants, products, and transition states at the MP2=full/G(d,p) level. Subsequently, single point energy calculations have been carried out at Cited by: We have developed an analytical full-dimensional potential energy surface, named PES, for the gas-phase hydrogen abstraction reaction between the cyano radical and methane.

This surface is fitted using high-level ab initio information as input. Using the PES surface, a kinetics study Cited by: 9. After the review of kinetic data for reaction of hydrogen abstraction from germanoorganic compounds by trifluoromethyl and pentafluoroethyl radicals in the gas phase it was possible to determine.

Due to the abstraction reaction, the maximum coverage on a hydrogenated diamond surface is related to the relative rates of abstraction and adsorption (P ad /P ab).Thoms et al. studied the hydrogen adsorption/abstraction process using HREELS [79].For hydrogen adsorption, Figure 44 shows the integrated intensities of CD stretching vibrations versus D exposure at 80 and °C.

Influence of Hydrogen Bonding on Hydrogen-Atom Abstraction Reactions of Dehydropyridinium Cations in the Gas Phase Anthony Adeuya, John J. Nash, and Hilkka I. Kenttämaa The Journal of Physical Chemistry A (49), An evaluation of the kinetic data for hydrogen abstraction from silanes in the gas phase.

Reviews of Chemical Intermediates2 (1), DOI: /BF V. Vedeneev, M. Teitel'boim, A. Shoikhet. The photolysis of CF3I in the presence of O2 and Br2 1. The photochemical addition of CF 3 I to buta-1,3-diene and vinylacetylene in the gas phase gave 1,4-adducts as the main products.

In gas phase reactions only products derived from hydrogen abstraction were detected in the CF 3 I/penta-1,3-diene system, but the 1,4-adducts again predominated in the liquid phase.

CCl 3 Br similarly gave a mixture of 1,2- and 1,4-adducts, the latter. Pulse radiolysis studies have enabled the rate constants for the reactions e – aq +CF 3 X→CF 3 +X – (X = Cl, Br and I) CF 3 +ϕNH 2 →CF 3 NH 2 CF 3 + HCOO – →CF 3 H+COO – to be determined at K. Competition kinetic methods have been used to measure a series of relative trifluoromethyl radical rate constants for hydrogen.

A gas-phase kinetic study of hydrogen abstraction from ammonia, methylamine, dimethylamine and trimethylamine has been carried out in a static system by gas chromatography. The photolysis of trifluoromethyl iodide has been used as source of trifluoromethyl radicals.

Theoretical Studies on Kinetics and Reactivity of the Gas-Phase Addition and H-Abstraction Reactions of Pyridine with Atomic Chlorine. The Journal of Physical Chemistry A(1), DOI: /jpz. Liming Wang. The hydrogen abstraction reactions of SiH2Cl2 and SiHCl2 with CF3 radicals CF3+SiH2Cl2 → CF3H + SiHCl2 CF3+SiH2Cl3 → CF3H + SiHCl3 have been.

Kinetic Study. A kinetic study revealed that the termination reaction of polymerizations carried out in solution follows first-order kinetics, which indicates that under the conditions used the reaction takes place between the aziridinium group and an amino function of its own polymer chain forming a macrocyclic ammonium end-group.

The catalytic-role of water in the gas phase oxidation reaction of hydroxyl radical with dithioformic acid (DTFA) has been investigated through quantum mechanical computations performed using MP2, CCSD(T) and DFT methods.

The pre-reaction complexes, which can considerably influence the thermodynamics and kinetics. It appears that in the gas phase hydrogen abstraction is the first step of the reaction in accordance with what suggested on the basis of kinetic studies.

The mechanisms following the initial formation in air of the peroxyradicals and leading to the observed products are likely to follow schemes known from the study of the reaction between NO 3.

The photolytic decomposition of hexafluoroacetone by light of wavelength Å has been used to produce trifluoromethyl radicals for a study of their reactions with methane and ethane. Kinetics of hydrogen abstraction reaction between trifluoromethyl formate and OH radical: A theoretical investigation.

International Journal of Chemical Kinetics34 (8), DOI: /kin   It looks as though the kinetic study of radical reactions in the gas phase may really provide the vital bridge connecting the qualitative pictorial theories of the organic chemist with semiquantitative models of the theoretical chemist.

References Alfrey. and Price, C. Polvm. Sci. 2, Allen, E. and Pitts, J. Only a limited number of kinetic studies have been performed for the reaction of OH radicals with hydrogenated unsaturated esters (Le Calve et al.,Teruel et al.,Teruel et al.,Blanco et al.,Blanco et al.,Blanco and Teruel,Blanco and Teruel,Colomer et al., ) and only one study has been reported.Ernesto C.

Tuazon's research works with 4, citations and 2, reads, including: Kinetics of the Reactions of OH Radicals with 2-Methoxy(trifluoromethyl)pyridine, Diethylamine, and 1,1,3.A laser flash photolysis kinetic study of reactions of the Cl2?

radical anion with oxygenated hydrocarbons in aqueous solution H.-W. Jacobi, F. Wicktor, H. Herrmann and R. Zellner 1 Jan | International Journal of Chemical Kinetics, Vol.

31, No. 3.