“A Combined Experimental and Theoretical Study to Determine the Kinetics of 2-Ethoxy Ethanol with OH Radicals in the Gas Phase”
A. Kumar, K. Mondal & B. Rajakumar. J. Phys. Chem. A. 2021, 125(40), 8869-8881.


Schematic representation of the pulsed laser photolysis-laser induced fluorescence (PLP-LIF) setup used in this study. DAQ: Data Acquisition Card; MFC: Mass Flow Controllers.

The reactivity of 2-ethoxy ethanol with OH radicals was experimentally measured in the temperature range of 278 – 363 K using pulsed laser photolysis – laser induced fluorescence (PLP-LIF) technique. The rate coefficient at room temperature was measured to be (1.14 ± 0.03) × 10-11 cm3 molecule-1 s-1 and the Arrhenius expression was derived to be k_Expt^(278-363 K) = (1.61 ± 0.35) × 10-13 exp{(1256 ± 236)/T} cm3 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 CCSD(T)/aug-cc-pVTZ//M06-2X/6-31+G(d,p) level of theory. Arrhenius expression derived from computationally calculated rate coefficients is k_Theo^(200-400 K) = (1.59 ± 0.35) × 10-13 exp{(1389 ± 62)/T} cm3 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 discussed in this manuscript.