4. Conclusions
All the reaction channels of Criegee intermediate (CI) with different
acids held within a water cluster having 50 water molecules have been
studied using high level ONIOM method (CCSD:M06-2X). Several products
have been identified with low barrier for their formation. As the
atmosphere contains a large quantity of water, the reactions studied
herein have a good implication towards understanding the degradation
mechanism of the acids considered herein. The barrier for 1,4-insertion
pathway depends on the acid. The trend of barrier for the 1,4-insertion
pathway follows the order: HCOO < HCl <
HNO3. This is also in tune with previous experimental
values of rate constants.14-18 This study provides all
the possible pathways of degradation of these acids on reacting with CI.