Tropospheric reactivity of 2-ethoxyethanol with OH and NO3 radicals and Cl atoms. Kinetic and mechanistic study

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

“…Both measured and computed rate coefficients were found to exhibit a negative temperature dependency in the studied range of temperature due to the formation of stabilized prereactive complexes. The experimentally measured rate coefficient at 298 K showed a good concordance with previously reported rate coefficients by Stemmler et al ((1.45 ± 0.04) × 10 –11 ), Porter et al ((1.74 ± 0.31) × 10 –11 ), and Colmenar et al ((2.17 ± 0.11) × 10 –11 cm 3 molecule –1 s –1 ) within the experimental uncertainties. The maximum deviation between the rate coefficients measured in the present study and those reported by Stemmler et al, Porter et al, and Colmenar et al was found to be 21, 34, and 47%, respectively.…”

“…It may be due to the difference in the experimental technique and the conditions at which the reaction was performed. However, the measured rate coefficient at 298 K shows good agreement with the rate coefficient reported by Stemmler et al, Porter et al, and Colmenar et al within the experimental uncertainties.…”

“…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 . 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.…”

“…The rate coefficient for the reaction of 2EE with OH radicals, measured at 298 K in this study, was used to calculate the CAL. The rate coefficients used in this calculation were (2.02 ± 0.19) × 10 –10 and (4.80 ± 0.48) × 10 –15 cm 3 molecule –1 s –1 , respectively, corresponding to the reaction of the Cl atom and NO 3 radical with 2EE at 298 K . The concentrations of OH and NO 3 radicals used in this calculation were 1 × 10 6 and 5 × 10 8 radical cm –3 , respectively.…”

“…They calculated the rate coefficient using the conventional transition-state theory (TST) and reported it to be 1.11 × 10 –11 cm 3 molecule –1 s –1 . Colmenar et al determined the rate coefficient for the reaction of 2EE with OH radicals at 298 K using the RR method . They also identified the products formed during the reaction of 2EE with OH radicals using Fourier-transform infrared (FT-IR) spectroscopy.…”