Theoretical Study on the Gas-Phase and Aqueous Interface Reaction Mechanism of Criegee Intermediates with 2-Methylglyceric Acid and the Nucleation of Products.

ABSTRACT: Criegee intermediates (CIs) are important in the sink of many atmospheric substances, including alcohols, organic acids, amines, etc. In this work, the density functional theory (DFT) method was used to calculate the energy barriers for the reactions of CH₃CHOO with 2-methyl glyceric acid (MGA) and to evaluate the interaction of the three functional groups of MGA. The results show that the reactions involving the COOH group of MGA are negligibly affected, and that hydrogen bonding can affect the reactions involving α-OH and β-OH groups. The water molecule has a negative effect on the reactions of the COOH group. It decreases the energy barriers of reactions involving the α-OH and β-OH groups as a catalyst. The Born-Oppenheimer molecular dynamic (BOMD) was applied to simulate the

SUBMITTER: Li L 

PROVIDER: S-EPMC10049390 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature