Theoretical study on the kinetics of OH radical reactions with CH3OOH and CH3CH2OOH

2010 ◽  
Vol 32 (6) ◽  
pp. 987-997 ◽  
Author(s):  
Jie Luo ◽  
Xiujuan Jia ◽  
Yang Gao ◽  
Guicai Song ◽  
Yanbo Yu ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Radical Reactions ◽  
Oh Radical ◽  
Kinetics Of

scholarly journals Theoretical Study of the Formation Methane in the Reaction of Methyl Radical with Propanol-2

2018 ◽  
Vol 34 (3) ◽  
Author(s):  
Nguyen Huu Tho ◽  
Nguyen Vo Hieu Liem ◽  
Nguyen Thi Huynh Nhu ◽  
Nguyen Thi Hong ◽  
Ngo Vo Thanh ◽  
...  
Keyword(s):  
Physical Chemistry ◽  
Density Functional ◽  
Theoretical Study ◽  
Polyatomic Molecules ◽  
Radical Reactions ◽  
Chemical Physics ◽  
Methyl Radicals ◽  
Methyl Radical ◽  
Reaction Paths ◽  
Kinetics Of

The reaction paths of the reaction of methyl radical with propanol-2 (i-C3H7OH) were investigated in detail using density functional theory at B3LYP/6-311++G(3df,2p) level. There were seven reaction pathways which form seven products including CH4 + (CH3)2COH, CH4 + (CH3)2CHO, CH4 + CH3CHOHCH2, CH3OH + CH3CHCH3, C2H6 + CH3CHOH, (CH3)2CH-O-CH3 + H and (CH3)3CH + OH. The results of analysis of the reaction paths and thermokinetic parameters showed that methane could be generated from three different channels. The removed H-atom from secondary carbon atom in the propanol-2 molecule is the most favorable of this reaction system. Keywords Methyl, propanol-2, B3LYP, transition state References [1] I. R. Slagle, D. Sarzyński, and D. Gutman, “Kinetics of the reaction between methyl radicals and oxygen atoms between 294 and 900 K,” Journal of Physical Chemistry, 1987.[2] L. Rutz, H. Bockhorn, and J. W. Bozzelli, “Methyl radical and shift reactions with aliphatic and aromatic hydrocarbons: Thermochemical properties, reaction paths and kinetic parameters,” in ACS Division of Fuel Chemistry, Preprints, 2004.[3] N. H. Tho and N. X. Sang, “Theoretical study of the addition and hydrogen abstraction reactions of methyl radical with formaldehyde and hydroxymethylene,” J. Serb. Chem. Soc.; OnLine First - OLF, 2018.[4] D. Ferro-Costas et al., “The Influence of Multiple Conformations and Paths on Rate Constants and Product Branching Ratios. Thermal Decomposition of 1-Propanol Radicals,” Journal of Physical Chemistry A, p. 4790−4800, 2018.[5] M. T. Holtzapple et al., “Biomass Conversion to Mixed Alcohol Fuels Using the MixAlco Process,” Applied Biochemistry and Biotechnology, 1999.[6] C. R. Shen and J. C. Liao, “Metabolic engineering of Escherichia coli for 1-butanol and 1-propanol production via the keto-acid pathways,” Metabolic Engineering, 2008.[7] A. Frassoldati et al., “An experimental and kinetic modeling study of n-propanol and iso-propanol combustion,” Combustion and Flame, vol. 157, pp. 2–16, 2010.[8] M. Z. Jacobson, “Effects of ethanol (E85) versus gasoline vehicles on cancer and mortality in the United States,” Environmental Science and Technology, 2007.[9] P. Gray and A. A. Herod, “Methyl radical reactions with ethanol and deuterated ethanols,” Transactions of the Faraday Society, 1968.[10] Z. F. Xu, J. Park, and M. C. Lin, “Thermal decomposition of ethanol. III. A computational study of the kinetics and mechanism for the CH3+C2H5OH reaction,” Journal of Chemical Physics, 2004.[11] N. H. Tho and D. T. Quang, “Nghiên cứu lý thuyết đường phản ứng của gốc metyl với etanol,” Vietnam Journal of Chemistry, vol. 56, no. 3, pp. 373–378, Jun. 2018.[12] N. H. Tho and N. X. Sang, “Kinetics of the Reaction of Methyl Radical with Methanol,” VNU Journal of Science: Natural Sciences and Technology; Vol 34 No 1DO - 10.25073/2588-1140/vnunst.4725 , Mar. 2018.[13] T. W. Shannon and A. G. Harrison, “The reaction of methyl radicals with methyl alcohol,” Canadian Journal of Chemistry, vol. 41, pp. 2455–2461, 1963.[14] S. L. Peukert and J. V. Michael, “High-temperature shock tube and modeling studies on the reactions of methanol with d-atoms and CH3-radicals,” Journal of Physical Chemistry A, 2013.[15] P. Gray and A. A. Herod, “Methyl radical reactions with isopropanol and methanol, their ethers and their deuterated derivatives,” Transactions of the Faraday Society, 1968.[16] A. D. Becke, “Density functional thermochemistry. I. The effect of the exchange only gradient correction,” Journal of Chemical Physics, vol. 96, p. 2155, 1992.[17] A. D. Becke, “Density-functional thermochemistry. II. The effect of the Perdew-Wang generalized-gradient correlation correction,” The Journal of Chemical Physics, vol. 97, p. 9173, 1992.[18] A. D. Becke, “Density-functional thermochemistry. III. The role of exact exchange,” The Journal of Chemical Physics, vol. 98, p. 5648, 1993.[19] W. Yang, R. G. Parr, and C. Lee, “Various functionals for the kinetic energy density of an atom or molecule,” Physical Review A, vol. 34 (6), pp. 4586–4590, 1986.[20] W. J. Hehre, L. Radom, P. V. R. Schleyer, and J. A. Pople, Ab Initio Molecular Orbital Theory. 1986.[21] M. P. Andersson and P. Uvdal, “New scale factors for harmonic vibrational frequencies using the B3LYP density functional method with the triple-zeta basis set 6-311+G(d,p).,” The journal of physical chemistry. A, vol. 109, pp. 2937–2941, 2005.[22] Frisch, M. J.; Trucks, G. W.; Schlegel, H.B.; Scuseria, G.E.; Robb, M.A.; Cheeseman, J. R., M. Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, J. L. Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, T. Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, and Y. . et al. Honda, “Gaussian 09 Revision C.01, Gaussian Inc. Wallingford CT.,” Gaussian 09 Revision C.01. 2010.[23] G. Herzberg, Electronic Spectra and Electronic Structure of Polyatomic Molecules. 1966.[24] L. M. Sverdlov, M. A. Kovner, and E. P. Krainov, Vibrational spectra of polyatomic molecules. New York; Chichester; Jerusalem; London: Wiley ; Israel Program for Scientific Translations, 1974.[25] E. Hirota, “Anharmonic potential function and equilibrium structure of methane,” Journal of Molecular Spectroscopy, vol. 77, pp. 213–221, 1979.[26] P. Venkateswarlu and W. Gordy, “Methyl alcohol. II. Molecular structure,” The Journal of Chemical Physics, 1955.[27] E. . B. Goos A.; Ruscic, B., “Extended Third Millennium Ideal Gas and Condensed Phase Thermochemical Database for Combustion with Updates from Active Thermochemical Tables,” http://garfield.chem.elte.hu/Burcat/burcat.html August-2018.

Kinetics of OH radical reactions with a series of symmetric acetals in the temperature range 293–617 K

2001 ◽  
Vol 3 (22) ◽  
pp. 4939-4945 ◽  
Author(s):  
Christian Vovelle ◽  
Amélie Bonard ◽  
Véronique Daële ◽  
Jean-Louis Delfau
Keyword(s):  
Radical Reactions ◽  
Oh Radical ◽  
Temperature Range ◽  
Kinetics Of

Theoretical study of the mechanisms and kinetics of the reactions of hydroperoxy (HO2) radicals with hydroxymethylperoxy (HOCH2O2) and methoxymethylperoxy (CH3OCH2O2) radicals

2014 ◽  
Vol 16 (41) ◽  
pp. 22805-22814 ◽  
Author(s):  
Youxiang Shao ◽  
Hua Hou ◽  
Baoshan Wang
Keyword(s):  
Formic Acid ◽  
Temperature Dependence ◽  
Hydroxyl Radicals ◽  
Theoretical Study ◽  
Peroxy Radical ◽  
Radical Reactions ◽  
Kinetics Of

The peroxy–peroxy radical reactions show spin, conformation and temperature dependence, forming formic acid and hydroxyl radicals.

The atmospheric oxidation mechanism and kinetics of 1,3,5-trimethylbenzene initiated by OH radicals – a theoretical study

2017 ◽  
Vol 41 (18) ◽  
pp. 10259-10271 ◽  
Author(s):  
S. Ponnusamy ◽  
L. Sandhiya ◽  
K. Senthilkumar
Keyword(s):  
Theoretical Study ◽  
Oxidation Mechanism ◽  
Peroxy Radical ◽  
Ring Closure ◽  
Oh Radicals ◽  
Oh Radical ◽  
Radical Ring ◽  
Atmospheric Fate ◽  
Mechanism And Kinetics ◽  
Kinetics Of

The atmospheric fate of 1,3,5-trimethylbenzene is determined by OH-radical addition, and subsequent bicyclic peroxy radical ring closure and ring breaking pathways.

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