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

The reactivity of 2-ethoxy ethanol with OH radicals was experimentally measured in the temperature range of 278-363 K using the pulsed laser photolysis-laser-induced fluorescence (PLP-LIF) technique. The rate coefficient at room temperature was measured to be (1.14 +/- 0.03) x 10(-11) cm(3) molecule(-1) s(-1), and the Arrhenius expression was derived to be k(expt)(278-363K )= (1.61 +/- 0.35) x 10(-13) exp{(1256 +/- 236)/T} cm(3) molecule(-1) s(-1). Computational calculations were performed to compute the kinetics of the titled reaction in the temperature range of 200-400 K using advanced methods incorporated with tunneling correction at the CCSD(T)/aug-cc-pVTZ//M06-2X/6-31+G(d,p) level of theory. The Arrhenius expression derived from the computationally calculated rate coefficients is k(theo)(200-400K )= (1.59 +/- 0.35) x 10(-13) exp{(1389 +/- 62)/T} cm(3) molecule(-1) s(-1). The feasibility of each reaction pathway was also determined using the calculated thermochemical parameters. Atmospheric implication parameters such as cumulative atmospheric lifetime and photochemical ozone creation potential were calculated and are discussed in this paper.

Automated summary

The reactivity of 2-ethoxy ethanol with OH radicals was experimentally and computationally studied, with Arrhenius expressions derived for the reaction kinetics. The feasibility of each reaction pathway was determined, and atmospheric implication parameters were calculated and discussed.