Direct and relative rate coefficients for the gas-phase reaction of OH radicals with 2-methyltetrahydrofuran at room temperature

Ádám Illés, Mária Farkas, Gábor László Zügner, Gyula Novodárszki, Magdolna Mihályi, S. Dóbé

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

2-Methyltetrahydrofuran (2-MTHF) is a renewable green solvent, a platform molecule for organic syntheses and a potential automotive fuel or fuel additive that can be produced efficiently from lignocellulosic biomass. Its reaction with OH radicals is important concerning both of its atmospheric fate and combustion. The kinetics of the overall reaction OH + 2-MTHF → products (1) was studied at room temperature (T = 298 ± 1 K) using both direct and relative kinetic methods. The low pressure fast discharge flow (DF) experiments coupled with resonance fluorescence detection of OH have provided the direct rate coefficient of k1 (298 K, 2.64 mbar He) = (1.21 ± 0.14 (±2σ)) × 10−11 cm3 molecule−1 s−1. The relative-rate experiments with gas-chromatographic analysis were performed at higher pressure in synthetic air using the reaction OH + cyclohexane (c-C6H12) → products (2) as reference. The determined rate coefficient ratio k1/k2 = 3.80 ± 0.17 (±2σ) has been converted to k1(298 K, 1030 mbar air) = (2.65 ± 0.55 (±2σ)) × 10−11 cm3 molecule−1 s−1. This k1 value agrees reasonably well with the only other rate coefficient reported which was determined also at higher pressures. Comparison with the DF result indicates a possible pressure dependence of the reaction. Impact of 2-MTHF on the chemistry of the atmosphere has been briefly discussed.

Original languageEnglish
Pages (from-to)1-14
Number of pages14
JournalReaction Kinetics, Mechanisms and Catalysis
DOIs
Publication statusAccepted/In press - Jun 8 2016

Fingerprint

Gases
vapor phases
room temperature
coefficients
Fuel additives
Automotive fuels
Temperature
Kinetics
gas analysis
air
kinetics
resonance fluorescence
products
biomass
Cyclohexane
Air
Gas chromatography
cyclohexane
pressure dependence
Biomass

Keywords

  • 2-methyltetrahydrofuran
  • Atmospheric chemistry
  • Biomass-derived chemicals
  • OH radicals
  • Reaction kinetics

ASJC Scopus subject areas

  • Catalysis
  • Physical and Theoretical Chemistry

Cite this

Direct and relative rate coefficients for the gas-phase reaction of OH radicals with 2-methyltetrahydrofuran at room temperature. / Illés, Ádám; Farkas, Mária; Zügner, Gábor László; Novodárszki, Gyula; Mihályi, Magdolna; Dóbé, S.

In: Reaction Kinetics, Mechanisms and Catalysis, 08.06.2016, p. 1-14.

Research output: Contribution to journalArticle

Illés, Ádám ; Farkas, Mária ; Zügner, Gábor László ; Novodárszki, Gyula ; Mihályi, Magdolna ; Dóbé, S. / Direct and relative rate coefficients for the gas-phase reaction of OH radicals with 2-methyltetrahydrofuran at room temperature. In: Reaction Kinetics, Mechanisms and Catalysis. 2016 ; pp. 1-14.
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AU - Illés, Ádám

AU - Farkas, Mária

AU - Zügner, Gábor László

AU - Novodárszki, Gyula

AU - Mihályi, Magdolna

AU - Dóbé, S.

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N2 - 2-Methyltetrahydrofuran (2-MTHF) is a renewable green solvent, a platform molecule for organic syntheses and a potential automotive fuel or fuel additive that can be produced efficiently from lignocellulosic biomass. Its reaction with OH radicals is important concerning both of its atmospheric fate and combustion. The kinetics of the overall reaction OH + 2-MTHF → products (1) was studied at room temperature (T = 298 ± 1 K) using both direct and relative kinetic methods. The low pressure fast discharge flow (DF) experiments coupled with resonance fluorescence detection of OH have provided the direct rate coefficient of k1 (298 K, 2.64 mbar He) = (1.21 ± 0.14 (±2σ)) × 10−11 cm3 molecule−1 s−1. The relative-rate experiments with gas-chromatographic analysis were performed at higher pressure in synthetic air using the reaction OH + cyclohexane (c-C6H12) → products (2) as reference. The determined rate coefficient ratio k1/k2 = 3.80 ± 0.17 (±2σ) has been converted to k1(298 K, 1030 mbar air) = (2.65 ± 0.55 (±2σ)) × 10−11 cm3 molecule−1 s−1. This k1 value agrees reasonably well with the only other rate coefficient reported which was determined also at higher pressures. Comparison with the DF result indicates a possible pressure dependence of the reaction. Impact of 2-MTHF on the chemistry of the atmosphere has been briefly discussed.

AB - 2-Methyltetrahydrofuran (2-MTHF) is a renewable green solvent, a platform molecule for organic syntheses and a potential automotive fuel or fuel additive that can be produced efficiently from lignocellulosic biomass. Its reaction with OH radicals is important concerning both of its atmospheric fate and combustion. The kinetics of the overall reaction OH + 2-MTHF → products (1) was studied at room temperature (T = 298 ± 1 K) using both direct and relative kinetic methods. The low pressure fast discharge flow (DF) experiments coupled with resonance fluorescence detection of OH have provided the direct rate coefficient of k1 (298 K, 2.64 mbar He) = (1.21 ± 0.14 (±2σ)) × 10−11 cm3 molecule−1 s−1. The relative-rate experiments with gas-chromatographic analysis were performed at higher pressure in synthetic air using the reaction OH + cyclohexane (c-C6H12) → products (2) as reference. The determined rate coefficient ratio k1/k2 = 3.80 ± 0.17 (±2σ) has been converted to k1(298 K, 1030 mbar air) = (2.65 ± 0.55 (±2σ)) × 10−11 cm3 molecule−1 s−1. This k1 value agrees reasonably well with the only other rate coefficient reported which was determined also at higher pressures. Comparison with the DF result indicates a possible pressure dependence of the reaction. Impact of 2-MTHF on the chemistry of the atmosphere has been briefly discussed.

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