Effect of unsaturated substituents in the reaction of Criegee intermediates with water vapor

Physical Chemistry Chemical Physics : PCCP
Cangtao Yin, Kaito Takahashi

Abstract

Criegee intermediates (CIs), formed in the reactions of unsaturated hydrocarbons with ozone, are very reactive carbonyl oxides and have recently been suggested as important oxidants in the atmosphere. In this work, we studied the substituent effect on the water monomer and dimer reaction with CIs which include up to three carbon atoms at the QCISD(T)/CBS//B3LYP/6-311+G(2d,2p) level. Our calculation showed that for saturated CIs with a hydrogen atom on the same side as the terminal oxygen atom, the reaction with water vapor would likely dominate the removal processes of these CIs in the atmosphere. On the other hand, for unsaturated CIs, the reactivity toward water vapor decreases compared to the saturated species allowing them to survive in humid atmospheric environments. We also evaluated the kinetic isotope effect in the reaction between CI and water vapor by performing calculations with deuterated water. We found that tunneling is not important and the kinetic isotope effect mainly comes from the difference in the zero point energy between water and deuterated water.

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Citations

Jun 13, 2019·Physical Chemistry Chemical Physics : PCCP·Wen ChaoJim Jr-Min Lin
Jun 3, 2021·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Michael F VanscoRebecca L Caravan
Apr 25, 2019·The Journal of Physical Chemistry. a·Yu-Lin LiJim Jr-Min Lin
Sep 16, 2021·The Journal of Physical Chemistry. a·Ya-Tsang Ji, Yuan-Pern Lee

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