Theoretical study on the atmospheric reaction mechanism and kinetics of 2-isopropoxyethanol initiated by OH radical
Year: 2025
Type: article
Abstract: 2-isopropoxyethanol (2-iPE) can be widely used in manufacturing and industrial processes. Once released in the atmosphere, reaction with OH radical accounts for its major atmospheric degradation in the daytime. By using the CCSD(T)/6-311++G(d,p)//BH&HLYP/6-311++G(d,p) method, the gas-phase H-abstraction reactions of 2-iPE with OH radical were studied theoretically for the first time. Over the temperature range of 220−360 K, the rate constants were evaluated by employing the conventional transition state theory (CTST) and a modified three-parameter Arrhenius expression of k(T)=3.18×10-27×T4.7×exp(3127/T) was proposed. Our calculational results revealed that the initial H-abstraction channels mainly occurred from C1, C2 and C3 atoms, forming radical intermediates IM1, IM2 and IM3, with the order of reaction activity being IM2>IM3>IM1. Further investigation on the atmospheric loss processes of these radical intermediates gave the major products of isopropyl formate and HCHO and secondary product of 2-hydroxyethyl acetate. Our theoretical investigations are in good agreement with the experimental observations.
Authors: Benni Du, Weichao Zhang
Language: English
Subfield: Atmospheric Science
Field: Earth and Planetary Sciences
Domain: Physical Sciences
Open Access status: hybrid
Estimated APC paid: $3,870
OpenAlex ID: W4409835028