Stability of Criegee Intermediates Formed by Ozonolysis of Different Double Bonds

Citation:

Kalinowski, J. ; Heinonen, P. ; Kilpelainen, I. ; Rasanen, M. ; Gerber, B. R. Stability of Criegee Intermediates Formed by Ozonolysis of Different Double Bonds. JOURNAL OF PHYSICAL CHEMISTRY A 2015, 119, 2318-2325.

Date Published:

MAR 19

Abstract:

{{The formation of Criegee intermediates by ozonolysis of different species containing C=N and C=P bonds is studied computationally. Electronic structure calculations are carried out for the energetics of ozonolysis, and the lifetime of the Criegee intermediate formed is computed by transition state theory. All calculations are carried out for formation of CH2OO, the simplest Criegee intermediate. Extremely large differences are found for the lifetime of CH2OO depending on the specific C=N