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Ab Initio Study of the Decomposition of 2,5-Dimethylfuran

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Combustion Chemistry Centre, National University of Ireland, Galway, Ireland
Cite this: J. Phys. Chem. A 2011, 115, 32, 8877–8888
Publication Date (Web):June 16, 2011
https://doi.org/10.1021/jp2039477
Copyright © 2011 American Chemical Society

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    Abstract

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    The initial steps in the thermal decomposition of 2,5-dimethylfuran are identified as scission of the C–H bond in the methyl side chain and formation of β- and α-carbenes via 3,2-H and 2,3-methyl shifts, respectively. A variety of channels are explored which prise the aromatic ring open and lead to a number of intermediates whose basic properties are essentially unknown. Once the furan ring is opened demethylation to yield highly unsaturated species such as allenylketenes appears to be a feature of this chemistry. The energetics of H abstraction by the hydroxyl radical (and other abstracting species) from a number of mono- and disubstituted methyl furans has been studied. H-atom addition to 2,5-dimethylfuran followed by methyl elimination is shown to be the most important route to formation of the less reactive 2-methylfuran. Identification of 2-ethenylfuran as an C6H6O intermediate in 2,5-dimethylfuran flames is probably not correct and is more likely the isomeric 2,5-dimethylene-2,5-dihydrofuran for which credible formation channels exist.

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    Table of calculated rate constants and geometries, frequencies, hindered rotor barriers, and energetics of most species, including transition states. This material is available free of charge via the Internet at http://pubs.acs.org.

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    11. Katiuska Alexandrino, Ángela Millera, Rafael Bilbao, and María U. Alzueta . Interaction between 2,5-Dimethylfuran and Nitric Oxide: Experimental and Modeling Study. Energy & Fuels 2014, 28 (6) , 4193-4198. https://doi.org/10.1021/ef5005573
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    13. Alexander C. Davis and S. Mani Sarathy . Computational Study of the Combustion and Atmospheric Decomposition of 2-Methylfuran. The Journal of Physical Chemistry A 2013, 117 (33) , 7670-7685. https://doi.org/10.1021/jp403085u
    14. Baptiste Sirjean, René Fournet, Pierre-Alexandre Glaude, Frédérique Battin-Leclerc, Weijing Wang, and Matthew A. Oehlschlaeger . Shock Tube and Chemical Kinetic Modeling Study of the Oxidation of 2,5-Dimethylfuran. The Journal of Physical Chemistry A 2013, 117 (7) , 1371-1392. https://doi.org/10.1021/jp308901q
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    16. Baptiste Sirjean and René Fournet . Theoretical Study of the Thermal Decomposition of the 5-Methyl-2-furanylmethyl Radical. The Journal of Physical Chemistry A 2012, 116 (25) , 6675-6684. https://doi.org/10.1021/jp303680h
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    25. Hongqing Feng, Ning Gao, Zhirong Nan, Chaohe Yang. Effects of molecular structure and active sites of 2,5-DMF and 2-MF on reaction characteristics during auto-ignition. Computational and Theoretical Chemistry 2022, 1212 , 113687. https://doi.org/10.1016/j.comptc.2022.113687
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    46. Mazen A. Eldeeb, Benjamin Akih-Kumgeh. Recent Trends in the Production, Combustion and Modeling of Furan-Based Fuels. Energies 2018, 11 (3) , 512. https://doi.org/10.3390/en11030512
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    50. Shiliang Wu, Hongwei Yang, Jun Hu, Dekui Shen, Huiyan Zhang, Rui Xiao. Pyrolysis of furan and its derivatives at 1100 °C: PAH products and DFT study. Journal of Analytical and Applied Pyrolysis 2016, 120 , 252-257. https://doi.org/10.1016/j.jaap.2016.05.013
    51. Nan Xu, Yingtao Wu, Chenglong Tang, Peng Zhang, Xin He, Zhi Wang, Zuohua Huang. Experimental study of 2,5-dimethylfuran and 2-methylfuran in a rapid compression machine: Comparison of the ignition delay times and reactivity at low to intermediate temperature. Combustion and Flame 2016, 168 , 216-227. https://doi.org/10.1016/j.combustflame.2016.03.016
    52. Kotaro Tanaka, Naozumi Isobe, Kota Sato, Ryosuke Okada, Hiroya Okada, Yoshiki Fujisawa, Mitsuru Konno. Ignition Characteristics of 2,5-Dimethylfuran Compared with Gasoline and Ethanol. SAE International Journal of Engines 2016, 9 (1) , 39-46. https://doi.org/10.4271/2015-01-1806
    53. Xinlei Liu, Hu Wang, Lixia Wei, Jialin Liu, Rolf D. Reitz, Mingfa Yao. Development of a reduced toluene reference fuel (TRF)-2,5-dimethylfuran-polycyclic aromatic hydrocarbon (PAH) mechanism for engine applications. Combustion and Flame 2016, 165 , 453-465. https://doi.org/10.1016/j.combustflame.2015.12.030
    54. Nan Xu, Jing Gong, Zuohua Huang. Review on the production methods and fundamental combustion characteristics of furan derivatives. Renewable and Sustainable Energy Reviews 2016, 54 , 1189-1211. https://doi.org/10.1016/j.rser.2015.10.118
    55. Xinlei Liu, Mingfa Yao, Yang Wang, Zhandong Wang, Hanfeng Jin, Lixia Wei. Experimental and kinetic modeling study of a rich and a stoichiometric low-pressure premixed laminar 2,5-dimethylfuran/oxygen/argon flames. Combustion and Flame 2015, 162 (12) , 4586-4597. https://doi.org/10.1016/j.combustflame.2015.09.017
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    57. Mazen A. Eldeeb, Benjamin Akih-Kumgeh. Investigation of 2,5-dimethyl furan and iso-octane ignition. Combustion and Flame 2015, 162 (6) , 2454-2465. https://doi.org/10.1016/j.combustflame.2015.02.013
    58. Carrigan J. Hayes, Donald R. Burgess, Jeffrey A. Manion. Combustion Pathways of Biofuel Model Compounds. 2015, 103-187. https://doi.org/10.1016/bs.apoc.2015.09.001
    59. Katiuska Alexandrino, Ángela Millera, Rafael Bilbao, María U. Alzueta. Novel aspects in the pyrolysis and oxidation of 2,5-dimethylfuran. Proceedings of the Combustion Institute 2015, 35 (2) , 1717-1725. https://doi.org/10.1016/j.proci.2014.06.002
    60. Yong Qian, Lifeng Zhu, Yue Wang, Xingcai Lu. Recent progress in the development of biofuel 2,5-dimethylfuran. Renewable and Sustainable Energy Reviews 2015, 41 , 633-646. https://doi.org/10.1016/j.rser.2014.08.085
    61. Zhanjun Cheng, Lili Xing, Meirong Zeng, Weile Dong, Feng Zhang, Fei Qi, Yuyang Li. Experimental and kinetic modeling study of 2,5-dimethylfuran pyrolysis at various pressures. Combustion and Flame 2014, 161 (10) , 2496-2511. https://doi.org/10.1016/j.combustflame.2014.03.022
    62. Yasar Uygun, Sakiko Ishihara, Herbert Olivier. A high pressure ignition delay time study of 2-methylfuran and tetrahydrofuran in shock tubes. Combustion and Flame 2014, 161 (10) , 2519-2530. https://doi.org/10.1016/j.combustflame.2014.04.004
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    66. Lixia Wei, Laihui Tong, Jia Xu, Zhandong Wang, Hanfeng Jin, Mingfa Yao, Zunqing Zheng, Haiying Li, Hongming Xu. PRIMARY COMBUSTION INTERMEDIATES IN LOW-PRESSURE PREMIXED LAMINAR 2,5-DIMETHYLFURAN/OXYGEN/ARGON FLAMES. Combustion Science and Technology 2014, 186 (3) , 355-376. https://doi.org/10.1080/00102202.2013.857666
    67. Kieran P. Somers, John M. Simmie, Wayne K. Metcalfe, Henry J. Curran. The pyrolysis of 2-methylfuran: a quantum chemical, statistical rate theory and kinetic modelling study. Physical Chemistry Chemical Physics 2014, 16 (11) , 5349. https://doi.org/10.1039/c3cp54915a
    68. Kieran P. Somers, John M. Simmie, Fiona Gillespie, Christine Conroy, Gráinne Black, Wayne K. Metcalfe, Frédérique Battin-Leclerc, Patricia Dirrenberger, Olivier Herbinet, Pierre-Alexandre Glaude, Philippe Dagaut, Casimir Togbé, Kenji Yasunaga, Ravi X. Fernandes, Changyoul Lee, Rupali Tripathi, Henry J. Curran. A comprehensive experimental and detailed chemical kinetic modelling study of 2,5-dimethylfuran pyrolysis and oxidation. Combustion and Flame 2013, 160 (11) , 2291-2318. https://doi.org/10.1016/j.combustflame.2013.06.007
    69. John M. Simmie, Kieran P. Somers, Kenji Yasunaga, Henry J. Curran. A Quantum Chemical Study of the Abnormal Reactivity of 2‐Methoxyfuran. International Journal of Chemical Kinetics 2013, 45 (8) , 531-541. https://doi.org/10.1002/kin.20793
    70. Robert S. Tranter, Kenneth Brezinsky. Shock Tube Studies of Combustion Relevant Elementary Chemical Reactions and Submechanisms. 2013, 629-652. https://doi.org/10.1007/978-1-4471-5307-8_24
    71. Baptiste Sirjean, René Fournet. Unimolecular decomposition of 2,5-dimethylfuran: a theoretical chemical kinetic study. Phys. Chem. Chem. Phys. 2013, 15 (2) , 596-611. https://doi.org/10.1039/C2CP41927K
    72. John M. Simmie, Judith Würmel. Harmonising Production, Properties and Environmental Consequences of Liquid Transport Fuels from Biomass—2,5‐Dimethylfuran as a Case Study. ChemSusChem 2013, 6 (1) , 36-41. https://doi.org/10.1002/cssc.201200738
    73. Baptiste Sirjean, René Fournet. Theoretical study of the reaction 2,5-dimethylfuran + H → products. Proceedings of the Combustion Institute 2013, 34 (1) , 241-249. https://doi.org/10.1016/j.proci.2012.05.027
    74. Marko Djokic, Hans-Heinrich Carstensen, Kevin M. Van Geem, Guy B. Marin. The thermal decomposition of 2,5-dimethylfuran. Proceedings of the Combustion Institute 2013, 34 (1) , 251-258. https://doi.org/10.1016/j.proci.2012.05.066
    75. Philipp Friese, John M. Simmie, Matthias Olzmann. The reaction of 2,5-dimethylfuran with hydrogen atoms – An experimental and theoretical study. Proceedings of the Combustion Institute 2013, 34 (1) , 233-239. https://doi.org/10.1016/j.proci.2012.05.075
    76. K.P. Somers, J.M. Simmie, F. Gillespie, U. Burke, J. Connolly, W.K. Metcalfe, F. Battin-Leclerc, P. Dirrenberger, O. Herbinet, P.-A. Glaude, H.J. Curran. A high temperature and atmospheric pressure experimental and detailed chemical kinetic modelling study of 2-methyl furan oxidation. Proceedings of the Combustion Institute 2013, 34 (1) , 225-232. https://doi.org/10.1016/j.proci.2012.06.113
    77. Jimmy Phuong, Simon Kim, Reuben Thomas, Luoping Zhang. Predicted toxicity of the biofuel candidate 2,5‐dimethylfuran in environmental and biological systems. Environmental and Molecular Mutagenesis 2012, 53 (6) , 478-487. https://doi.org/10.1002/em.21702