Role of (H₂O) _n (n = 1-2) in the Gas-Phase Reaction of Ethanol with Hydroxyl Radical: Mechanism, Kinetics, and Products.

ABSTRACT: The effect of water on the hydrogen abstraction mechanism and product branching ratio of CH₃CH₂OH + ^•OH reaction has been investigated at the CCSD(T)/aug-cc-pVTZ//BH&HLYP/aug-cc-pVTZ level of theory, coupled with the reaction kinetics calculations, implying the harmonic transition-state theory. Depending on the hydrogen sites in CH₃CH₂OH, the bared reaction proceeds through three elementary paths, producing CH₂CH₂OH, CH₃CH₂O, and CH₃CHOH and releasing a water molecule. Thermodynamic and kinetic results indicate that the formation of CH₃CHOH is favored over the temperature range of 216.7-425.0 K. With the inclusion of water, the reaction becomes quite complex, yielding fi

SUBMITTER: Xu L 

PROVIDER: S-EPMC6648320 | biostudies-literature | 2019 Mar

REPOSITORIES: biostudies-literature