Thermal unimolecular decomposition of ethyl 2-furoate and its reactivity toward OH radicals: A theoretical study |
| |
Authors: | Tam V-T Mai Kuang C Lin Lam K Huynh |
| |
Institution: | 1. University of Science, Ho Chi Minh City, Vietnam;2. Department of Engineering and System Science, National Tsing Hua University, Hsinchu City, Taiwan;3. Vietnam National University, Ho Chi Minh City, Vietnam |
| |
Abstract: | Mechanism and kinetics of the thermal pyrolysis of ethyl 2-furoate were studied in a wide range of conditions (ie, 500-1500 K and 1-7600 Torr) using the accurate dual-level theory CCSD(T)&MP2(FC)//B3LYP/aug-cc-pVTZ and state-of-the-art Rice-Ramsperger-Kassel-Marcus based master equation rate model including hindered internal rotation and tunneling treatments. The predicted rate coefficients are found to be in accordance with the experimental data. The mechanism details are revealed as (i) the major decomposition channel occurs via a six-center transition state with the barrier energy of 48.3 kcal/mol at 0 K, leading to the formation of C2H4 and 2-furoic acid and (ii) pressure has a slightly positive effect on the rate constant, particularly at the high temperature. Also, the reactivity of ethyl 2-furoate toward OH radicals was discussed in the first place. |
| |
Keywords: | ab initio kinetics and biofuels ethyl 2-furoate lignocellulosic biomass Rice-Ramsperger-Kassel-Marcus/master equation thermal decomposition |
|
|