Exploring the reactivity of Criegee intermediates MVKOO with water and water dimer

VALENTÍN VILLARREAL; MARÍA E. TUCCERI; LARISA L. B. BRACCO

Virtual

Congreso; LatiinXChem; 2021

MVKOO criegee intermediates arises from the isoprene ozonolysis and have a huge impact (an important rol) in the atmospheric chemistry because they can react with tropospheric trace gases and contribute to the formation of secondary organic aerosols. In this work, we study the kinetic of syn cis MVKOO and syn trans MVKOO with water and water dimer reactions. Different DFT methods, like MN15 and M08HX, combined with appropriate bases set are employed to determine stationary points of potential energy surfaces and barrier heights involved in different reaction mechanisms.