Unimolecular Reactions of E-Glycolaldehyde Oxide and Its Reactions with One and Two Water Molecules.

ABSTRACT: The kinetics of Criegee intermediates are important for atmospheric modeling. However, the quantitative kinetics of Criegee intermediates are still very limited, especially for those with hydroxy groups. Here, we calculate rate constants for the unimolecular reaction of E-glycolaldehyde oxide [E-hydroxyethanal oxide, E-(CH₂OH)CHOO], for its reactions with H₂O and (H₂O)₂, and for the reaction of the E-(CH₂OH)CHOO…H₂O complex with H₂O. For the highest level of electronic structure, we use W3X-L//CCSD(T)-F12a/cc-pVDZ-F12 for the unimolecular reaction and the reaction with water and W3X-L//DF-CCSD(T)-F12b/jun-cc-pVDZ for the reaction with 2 water molecules. For the dynamics, we use a dual-l

SUBMITTER: Sun Y 

PROVIDER: S-EPMC10332847 | biostudies-literature | 2023

REPOSITORIES: biostudies-literature