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

Abstract

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).

Ignition characteristics of a bio-derived class of saturated and unsaturated furans for engine applications

“…However, for furans and THFs with longer side chains (ethyl and larger) neither kinetic models nor experimental data are available. Only for 2-ethylfuran (2-EF), Zhang et al [11] performed ab-initio calculations for H-abstraction from the fuel molecule by the hydroxyl radical.…”

Recent Trends in the Production, Combustion and Modeling of Furan-Based Fuels

“…The results revealed that the formation of a pre-reaction complex in the addition pathways is effective only for temperatures below 550 K. Therefore, the authors inferred that OH addition paths are active under low temperatures, while H-abstraction channels become more dominant under typical combustion conditions. In addition to the studies focusing on individual fuels such as furan, 2-MF and 2,5-DMF, another group of studies focused on the chemical kinetics of alkyl furan formation and decomposition [124][125][126][127][128]. One of such efforts is a study by Simmie and Curran [124], in which the room-temperature enthalpies of formation of 2,3-dimethyl-, 2,4-dimethyl-, 3,4-dimethyl-, 2-methyl-, 3-methyl-, 2-ethyl-and 2-vinylfurans were calculated.…”

“…The results show that the calculated values for the room-temperature enthalpies of formations exhibit good agreement with experimental results. Moreover, Zhang et al [126] performed quantum chemical kinetic calculations to understand the reaction OH + 2-ethylfuran (2-EF). The results revealed that the dominant mechanism for the OH + 2-EF reaction is the addition-elimination mechanism, while the major products are identified as CH 3 CH 2 C(OH)CHCHCHOH and CH 3 CH 2 COCHCHCHOH.…”

Absolute photoionization cross sections of furanic fuels: 2‐ethylfuran, 2‐acetylfuran and furfural

“…2‐Ethylfuran has been chosen for this study based on its role as a primary and secondary pollutant emitted into the atmosphere from both anthropogenic and biogenic sources . This alkylfuran also has potential to be a next‐generation biofuel based on the promising characteristics of the alkylfurans 2‐methylfuran and 2,5‐dimethylfuran .…”

“…2-Ethylfuran has been chosen for this study based on its role as a primary and secondary pollutant emitted into the atmosphere from both anthropogenic and biogenic sources. [15,21,[23][24][25] This alkylfuran also has potential to be a next-generation biofuel based on the promising characteristics of the alkylfurans 2-methylfuran and 2,5-dimethylfuran. [5,13,26] Villanueva et al [15] has provided insight on the oxidation of 2EF using Fourier Transform Infrared (FTIR) absorption spectroscopy and solid-phase microextraction gas chromatography by flame ionization, electron capture and mass spectrometry.…”