Kinetics and mechanisms of OH-induced 2-ethoxyethanol oxidation in the atmosphere

A Combined Experimental and Theoretical Study to Determine the Kinetics of 2-Ethoxy Ethanol with OH Radical in the Gas Phase

“…within the experimental uncertainties. The computed rate coefficients in the present study showed a good degree of agreement with the previously reported theoretically calculated rate coefficients by Galeno et al (1.11 × 10 –11 ) and were found to be lower than that reported by Du et al (3.14 × 10 –11 cm 3 molecule –1 s –1 ) by nearly two times. This discrepancy may be attributed to the choice of theory and basis sets and the methods used to calculate the rate coefficients.…”

“…The POCP value of 2EE calculated using the presently measured rate coefficients shows a good agreement with the values calculated using previously reported rate coefficients with a maximum deviation of 23% (using the rate coefficients reported by Du et al). The deviation in the CAL and POCP values of 2EE calculated using the presently measured and previously reported rate coefficients can be attributed to the deviation in the rate coefficients, which in turn may be due to the reaction conditions and techniques used to measure the rate coefficients.…”

“…They identified ethyl glycolate, ethylene glycol monoacetate, formaldehyde, ethylene glycol monoformate, and ethyl formate as the major products formed during the reaction of 2EE with OH radicals. Very recently, Du et al reported the kinetics and mechanisms for the reaction of 2EE with OH radicals using computational methods . The energetics were calculated using the QCISD­(T)/6-311++G­(d,p)//BHandHLYP/6-311++g­(d,p) level of theory and conventional TST, along with Wigner tunneling correction to calculate the kinetics at the temperatures between 200 and 1000 K. Moreover, their calculations revealed the same major products being formed in the reaction of 2EE with OH radicals as observed by Colmenar et al They reported the rate coefficient at 298 K to be 3.14 × 10 –11 cm 3 molecule –1 s –1 and the temperature-dependent rate coefficient to be k = 1.15 × 10 –14 × (T/298) 3.9 × exp (2338.2/T) cm 3 molecule –1 s –1 .…”

“…Very recently, Du et al reported the kinetics and mechanisms for the reaction of 2EE with OH radicals using computational methods. 10 The energetics were calculated using the QCISD(T)/6-311+ +G(d,p)//BHandHLYP/6-311++g(d,p) level of theory and conventional TST, along with Wigner tunneling correction to calculate the kinetics at the temperatures between 200 and 1000 K. Moreover, their calculations revealed the same major products being formed in the reaction of 2EE with OH radicals as observed by Colmenar et al 9 They reported the rate coefficient at 298 K to be 3.14 × 10 −11 cm 3 molecule −1 s −1 and the temperature-dependent rate coefficient to be k = 1.15 × 10 −14 × (T/298) 3.9 × exp (2338.2/T) cm 3 molecule −1 s −1 . To the best of our knowledge, there is no experimental temperature-dependent kinetic data available till date for the reaction of 2EE with OH radicals.…”

“…This discrepancy may be attributed to the choice of theory and basis sets and the methods used to calculate the rate coefficients. Du et al10 performed the calculation at the QCISD(T)/6-311++G(d,p)//BHandH-LYP/6-311++G(d,p) level of theory and used the conventional transition-state theory incorporated with Wigner tunneling correction to calculate the rate coefficients. The computed rate coefficient in the present study shows good agreement with previously reported experimental rate coefficients within the experimental uncertainties.It is conspicuous from Figure…”