Product and kinetic study of the oh-initiated gas-phase oxidation of Furan, 2-methylfuran and furanaldehydes at ≈ 300 K

Bierbach, A.; Barnes, Ian; Becker, K. H.

doi:10.1016/1352-2310(95)00096-h

Cited by 89 publications

(120 citation statements)

References 34 publications

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“…Zheng et al observed that the subsequent barrier for ring-opening is below the entrance channel for the initial reaction between 2MF, 3MF, or 3EF and OH. On the basis of these results and the work of Bierbach et al, 23 they concluded that O 2 addition onto the ring would not be an important component of the overall mechanism. However, recent low temperature photolysis work on 2MF, 3MF, 2,3-dimethylfuran (23DMF), and 25DMF by Aschmann et al found that although ring-opening following the addition of OH at the 2 or 5 position is the dominant pathway, it cannot account for the effect that the presence of NO has on the end product formation.…”

Section: ■ Introductionmentioning

confidence: 84%

Computational Study of the Combustion and Atmospheric Decomposition of 2-Methylfuran

Davis

Sarathy

2013

J. Phys. Chem. A

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There is a growing interest in alkylfurans as potential biofuels. Recent work has highlighted the need for further study of the atmospheric oxidation mechanism of 2-methylfuran (2MF). This study utilizes the high level composite computational methods, G4 and CBS-QB3, to determine the bond dissociation energies for the C-H bond in 2MF and the reaction enthalpies and barrier heights of several of the known possible initiation reaction pathways. This study also investigates the possible subsequent low temperature reaction pathways following the addition of OH and then O2 onto the 2MF ring. The placement of the OH and O2 on the ring, either cis or trans to each other, dictates the viability of subsequent reactions. Of particular interest is the observation that 1,4 H-migrations that abstract the hydrogen bound to the same carbon as the OH have abnormally low barrier height. This dramatic decrease puts the reaction barrier lower than concerted eliminations and 6-membered ring Waddington-type reactions. In addition, a novel reaction type, described as a Waddington concerted elimination, is reported herein. This reaction, when viable, is generally more favorable than other reactions. The results presented here are of interest to combustion modelers and atmospheric chemists, particularly those working on aromatic hydrocarbons and systems with conjugated double bonds.

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Section: ■ Introductionmentioning

confidence: 84%

Computational Study of the Combustion and Atmospheric Decomposition of 2-Methylfuran

Davis

Sarathy

2013

J. Phys. Chem. A

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“…Hexadienedials (HCO-CH=CH-CHSH-CHO) have been postulated as primary ring opening products of the OH-initiated degradation of homocyclic aromatics such as benzene, toluene and xylenes [74], and hexadienedials react 1-2 orders of magnitude faster with OH radicals than the parent aromatic compound and rapidly photolyzed by UV light.…”

Section: Intermediates and By-productsmentioning

confidence: 99%

Photodegradation of the Volatile Organic Compounds in the Gas Phase: A Review

Ray

2000

Dev. Chem. Eng. Mineral Process.

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SINGAPORE 11 7576 ~~ A review of photodegradation processes suitable for the treatment of Volatile OrganicCompounds (VOCs) present in the efluents from air-stripping and soil-vapor extraction is presented. This paper outlines and summarizes the essential factors such as kinetics and mechanism, intermediates of degradation processes, and reactor modeling which lead to the successful application of this useful technology. In addition, the effects of operating parameters such as humidity, temperature, additives and types of VOCs are discussed. The review also identijies the areas where further work is needed.

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“…2-ethylfuran reaction. Only Bierbach et al [8] reported the reaction products of OH with furan, 2-methylfuran and furanaldehydes. The mechanisms were proposed by characterizing the products generated in the processes.…”

Section: Discussionmentioning

confidence: 98%

“…Several experimental [6][7][8][9][10][11][12][13][14][15][16][17][18][19][20] and computational studies [21][22][23] on the kinetics of furans have been reported. The kinetics of reactions for the furan and its derivatives with OH are of atmospheric interest, because these reactions represent the predominant loss process of the furans in the global or regional environment.…”

Section: Introductionmentioning

confidence: 99%

An ab initio and density functional theory study on the mechanism for the reaction of OH with 2-ethylfuran

Zhang

Feng

et al. 2008

Struct Chem

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The mechanism of the reaction of OH ? 2-ethylfuran has been investigated using the G3MP2 and G3MP2B3 levels of theory. The geometric parameters of all species involved in the reaction have been optimized at the MP2 and B3LYP levels of theory with 6-311G(d,p) basis set. The overall profile of doublet potential energy surface (PES) for the OH ? 2-ethylfuran reaction has been constructed using the G3MP2 and G3MP2B3 methods. The results show that the addition-elimination mechanism dominates the OH ? 2-ethylfuran reaction and the major products are CH 3 CH 2 C(OH)CHCHCHOH (P8) and CH 3 CH 2 COCHCHCHOH (P6).

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Product and kinetic study of the oh-initiated gas-phase oxidation of Furan, 2-methylfuran and furanaldehydes at ≈ 300 K

Cited by 89 publications

References 34 publications

Computational Study of the Combustion and Atmospheric Decomposition of 2-Methylfuran

Computational Study of the Combustion and Atmospheric Decomposition of 2-Methylfuran

Photodegradation of the Volatile Organic Compounds in the Gas Phase: A Review

An ab initio and density functional theory study on the mechanism for the reaction of OH with 2-ethylfuran

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