Du, Benni; Zhang, Weichao published the artcile< Kinetics and mechanisms of OH-induced 2-ethoxyethanol oxidation in the atmosphere>, Name: Ethyl 2-hydroxyacetate, the main research area is ethoxyethanol hydroxyl radical oxidation kinetics mechanism.
The mechanisms and kinetics for the reaction of 2-ethoxyethanol (2EE) with OH radicals in the presence of O2/NO were carried out using ab initio MO theory based on the QCISD(T)/6-311++G(d,p)//BH&HLYP/6-311++G(d,p) method in conjunction with transition state theory (TST) coupled with Wigner’s tunneling correction at temperatures between 200 and 1000 K. The calculated results indicate that ethylene glycol monoacetate [CH3C(O)OCH2CH2OH], ethylene glycol monoformate [HC(O)OCH2CH2OH], formaldehyde [HC(O)H], Et glycolate [CH3CH2OC(O)CH2OH], and Et formate [CH3CH2OC(O)H] can be the major products for the reaction of 2EE + OH in the presence of O2/NO, which are in excellent accord with the exptl. observations. The rate constant for the reaction of OH radicals with 2EE at 298 K is computed to be 3.14 x 10-11 cm3 mol.-1 s-1, which is in stronger agreement with the exptl. value given by Colmenar et al. (2.17 ± 0.11) x 10-11 cm3 mol.-1 s-1. In the temperature range of 200-1000 K, the calculated TST rate constants for the OH+2EE reaction can be expressed as a function of temperature with k = 1.15 x 10-14 x (T/298)3.9 x exp (2338.2/T) cm3 mol.-1 s-1.
Structural Chemistry published new progress about Atmospheric chemistry. 623-50-7 belongs to class esters-buliding-blocks, and the molecular formula is C4H8O3, Name: Ethyl 2-hydroxyacetate.
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