TY - GEN
T1 - An experimental and theoretical kinetic study of the reaction of OH radicals with 1,4-dioxane
AU - KHALED, Fethi
AU - Giri, Binod
AU - Szőri, Milán
AU - Barker, John R.
AU - Farooq, Aamir
N1 - KAUST Repository Item: Exported on 2020-12-30
PY - 2017/1/1
Y1 - 2017/1/1
N2 - This work reports the rate coefficients for the hydrogen abstraction reaction of 1,4-dioxane by OH radicals. The reaction is investigated in the shock tube behind the reflected shock wave in the temperature range of 886 - 1334 K and pressures near 1.5 atm. We monitored the progress of the reaction by detecting OH radicals near 307 nm using a UV laser absorption technique. OH radicals were produced by rapid thermal decomposition of tert-butyl hydroperoxide (TBHP). High-level CCSD(T)/cc-pV(D,T)Z//MP2/aug-cc-pVDZ quantum chemical (QC) calculations combined with RRKM/ME methods were performed to explore the chemistry of the 1,4-dioxane + OH reaction. We found that the chair conformer of 1,4-dioxane dominates over the twist-boat conformer over the entire T-range of our study. However, we found that the twist-boat conformer constitutes a significant fraction of 1,4-dioxane at T ≥ 1000 K. To our knowledge, this is the first direct experimental and theoretical kinetic study of the reaction of 1,4-dioxane with OH radicals at high temperatures.
AB - This work reports the rate coefficients for the hydrogen abstraction reaction of 1,4-dioxane by OH radicals. The reaction is investigated in the shock tube behind the reflected shock wave in the temperature range of 886 - 1334 K and pressures near 1.5 atm. We monitored the progress of the reaction by detecting OH radicals near 307 nm using a UV laser absorption technique. OH radicals were produced by rapid thermal decomposition of tert-butyl hydroperoxide (TBHP). High-level CCSD(T)/cc-pV(D,T)Z//MP2/aug-cc-pVDZ quantum chemical (QC) calculations combined with RRKM/ME methods were performed to explore the chemistry of the 1,4-dioxane + OH reaction. We found that the chair conformer of 1,4-dioxane dominates over the twist-boat conformer over the entire T-range of our study. However, we found that the twist-boat conformer constitutes a significant fraction of 1,4-dioxane at T ≥ 1000 K. To our knowledge, this is the first direct experimental and theoretical kinetic study of the reaction of 1,4-dioxane with OH radicals at high temperatures.
UR - http://hdl.handle.net/10754/666743
UR - https://research.kaust.edu.sa/en/publications/an-experimental-and-theoretical-kinetic-study-of-the-reaction-of--4
UR - http://www.scopus.com/inward/record.url?scp=85048899452&partnerID=8YFLogxK
M3 - Conference contribution
BT - 10th U.S. National Combustion Meeting
PB - Eastern States Section of the Combustion Institute
ER -