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Hydrogen shift reactions in four methyl-buten-ol (MBO) peroxy radicals and their impact on the atmosphere
https://orcid.org/0000-0002-7297-3851
https://orcid.org/0000-0002-0255-1338
Abstract We investigate the hydrogen shift (H-shift) reactions in the peroxy radicals derived from four different methyl-buten-ol (MBO) molecules; 2-methyl-3-buten-2-ol (MBO232), 2-methyl-3-buten-1-ol (MBO231), 3-Methyl-3-buten-2-ol (MBO332) and 3-methyl-3-buten-1-ol (MBO331), with quantum mechanical calculations. The rate constants of the 1,5 H-shift reactions in all four MBO peroxy radicals are greater than the rate constants of the 1,4 or 1,6 H-shift reactions. The rate constants for the 1,5 H-shift reaction from either a CH group or an OH group are approximately 1 s−1 and 10−3 s−1, respectively. The atmospheric impact of the MBO232 oxidation is investigated with the global chemical transport model (GEOS-Chem). The 1,4-CH and 1,5-OH H-shift reactions in the MBO232 peroxy radical play a minor role with a total yield of about 2%. The major atmospheric reactions of the MBO232 peroxy radical are the reactions with NO and HO2, with reaction yield of 85% and 13%, respectively.
Graphical abstract Display Omitted
Highlights An investigation of the impact of the H-shift reactions in the oxidation of MBO232. The rate constants for the atmospheric decomposition are implemented in GEOS-Chem. H-shift reactions in the MBO232 peroxy radical play a minor role. Glycolaldehyde is a major decomposition compound from the MBO232 oxidation. Epoxides are most likely not formed after H-shift reaction in the oxidation of MBO232.
Hydrogen shift reactions in four methyl-buten-ol (MBO) peroxy radicals and their impact on the atmosphere
https://orcid.org/0000-0002-7297-3851
https://orcid.org/0000-0002-0255-1338
Abstract We investigate the hydrogen shift (H-shift) reactions in the peroxy radicals derived from four different methyl-buten-ol (MBO) molecules; 2-methyl-3-buten-2-ol (MBO232), 2-methyl-3-buten-1-ol (MBO231), 3-Methyl-3-buten-2-ol (MBO332) and 3-methyl-3-buten-1-ol (MBO331), with quantum mechanical calculations. The rate constants of the 1,5 H-shift reactions in all four MBO peroxy radicals are greater than the rate constants of the 1,4 or 1,6 H-shift reactions. The rate constants for the 1,5 H-shift reaction from either a CH group or an OH group are approximately 1 s−1 and 10−3 s−1, respectively. The atmospheric impact of the MBO232 oxidation is investigated with the global chemical transport model (GEOS-Chem). The 1,4-CH and 1,5-OH H-shift reactions in the MBO232 peroxy radical play a minor role with a total yield of about 2%. The major atmospheric reactions of the MBO232 peroxy radical are the reactions with NO and HO2, with reaction yield of 85% and 13%, respectively.
Graphical abstract Display Omitted
Highlights An investigation of the impact of the H-shift reactions in the oxidation of MBO232. The rate constants for the atmospheric decomposition are implemented in GEOS-Chem. H-shift reactions in the MBO232 peroxy radical play a minor role. Glycolaldehyde is a major decomposition compound from the MBO232 oxidation. Epoxides are most likely not formed after H-shift reaction in the oxidation of MBO232.
Hydrogen shift reactions in four methyl-buten-ol (MBO) peroxy radicals and their impact on the atmosphere
https://orcid.org/0000-0002-7297-3851
https://orcid.org/0000-0002-0255-1338
Abstract We investigate the hydrogen shift (H-shift) reactions in the peroxy radicals derived from four different methyl-buten-ol (MBO) molecules; 2-methyl-3-buten-2-ol (MBO232), 2-methyl-3-buten-1-ol (MBO231), 3-Methyl-3-buten-2-ol (MBO332) and 3-methyl-3-buten-1-ol (MBO331), with quantum mechanical calculations. The rate constants of the 1,5 H-shift reactions in all four MBO peroxy radicals are greater than the rate constants of the 1,4 or 1,6 H-shift reactions. The rate constants for the 1,5 H-shift reaction from either a CH group or an OH group are approximately 1 s−1 and 10−3 s−1, respectively. The atmospheric impact of the MBO232 oxidation is investigated with the global chemical transport model (GEOS-Chem). The 1,4-CH and 1,5-OH H-shift reactions in the MBO232 peroxy radical play a minor role with a total yield of about 2%. The major atmospheric reactions of the MBO232 peroxy radical are the reactions with NO and HO2, with reaction yield of 85% and 13%, respectively.
Graphical abstract Display Omitted
Highlights An investigation of the impact of the H-shift reactions in the oxidation of MBO232. The rate constants for the atmospheric decomposition are implemented in GEOS-Chem. H-shift reactions in the MBO232 peroxy radical play a minor role. Glycolaldehyde is a major decomposition compound from the MBO232 oxidation. Epoxides are most likely not formed after H-shift reaction in the oxidation of MBO232.
Hydrogen shift reactions in four methyl-buten-ol (MBO) peroxy radicals and their impact on the atmosphere
Knap, Hasse C. (author) / Schmidt, Johan A. (author) / Jørgensen, Solvejg (author)
Atmospheric Environment ; 147 ; 79-87
2016-09-27
9 pages
Article (Journal)
Electronic Resource
English
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