Hydration and Secondary Ozonide of the Criegee Intermediate of Sabinene.

ABSTRACT: A computational study of the formation of secondary ozonide (SOZ) from the Criegee intermediates (CIs) of sabinene, including hydration reactions with H₂O and 2H₂O, was performed. All of the geometries were optimized at the B3LYP and M06-2X with several basis sets. Further single-point energy calculation at the CCSD(T) was performed. Two major pathways of SOZ formation suggest that it is mainly formed from the sabinene CI and formaldehyde rather than sabina ketone and formaldehyde-oxide. However, in both pathways, the activation energies are within a range of ±5 kJ mol^-1. Furthermore, the hydration reactions of the anti-CI with H₂O and 2H₂O showed that the role of the second water molecule is a mediator (catalyst) in this reaction. The

SUBMITTER: Almatarneh MH 

PROVIDER: S-EPMC6641223 | biostudies-literature | 2018 Feb

REPOSITORIES: biostudies-literature