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.

Theoretical Study of the Kinetics of the Hydrogen Abstraction from Methanol. 3. Reaction of Methanol with Hydrogen Atom, Methyl, and Hydroxyl Radicals

1999 ◽  
Vol 103 (19) ◽  
pp. 3750-3765 ◽  
Author(s):  
Jerzy T. Jodkowski ◽  
Marie-Thérèse Rayez ◽  
Jean-Claude Rayez ◽  
Tibor Bérces ◽  
Sándor Dóbé
Keyword(s):  
Hydrogen Atom ◽  
Hydroxyl Radicals ◽  
Theoretical Study ◽  
Hydrogen Abstraction ◽  
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.

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

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.

Single atom catalysts supported on N-doped graphene toward fast kinetic Li−S batteries: a theoretical study

2021 ◽  
Author(s):  
Xu Han ◽  
Zeyun Zhang ◽  
Xuefei Xu
Keyword(s):  
Theoretical Study ◽  
Single Atom ◽  
Discharge Process ◽  
Fast Kinetics ◽  
Shuttle Effect ◽  
Sufficient Stability ◽  
Doped Graphene ◽  
Fast Kinetic ◽  
Kinetics Of ◽  
Charge Discharge

To suppress the shuttle effect of lithium polysulfides and promote fast kinetics of charge−discharge process in Li−S batteries, it is essential to search promising catalysts with sufficient stability and high...

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