Theoretical study on the generation of Criegee intermediates from the ozonolysis of trifluoropropene (CF₃CH[double bond, length as m-dash]CH₂).

ABSTRACT: The O₃-initiated degradation mechanisms of trifluoropropene (CF₃CH[double bond, length as m-dash]CH₂) were studied using density functional theory (DFT). Three types of mechanisms were observed for the title reaction, namely, addition/elimination, H-abstraction and substitution. The computations showed that O₃ with a C[double bond, length as m-dash]C bond undergoes a 1,3-cycloaddition reaction to generate a primary ozone intermediate (POZ) with a relatively low free energy barrier, which then dissociates to generate an aldehyde group and carbonyl oxide, known as Criegee intermediates (CIs). Detailed analysis was conducted on the subsequent reactions of CIs. It is found that when a new type of CI-containing halogenated alkyl groups reacts with NO,

SUBMITTER: Zhang Y 

PROVIDER: S-EPMC12705229 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature