Post-transition state dynamics for propene ozonolysis: Intramolecular and unimolecular dynamics of molozonide
A direct chemical dynamics simulation, at the B3LYP/6-31G(d) level of theory, was used to study the post-transition state intramolecular and unimolecular dynamics for the O3+propene reaction.
The syn anti molozonides dissociate to CH3CHO+H2COO and H2CO+syn anti CH3CHOO. The kinetics for the latter reactions are in overall good agreement with RRKM theory, but there is a symmetry preserving non-RRKM dynamical constraint for the former. Dissociation of anti molozonide to CH3CHO+H2COO is enhanced and suppressed, respectively, for the trajectory ensembles initiated at the anti and syn O3+propene TSs.
These animations were part of the research conducted by Bill Hase Research Group using HPCC resources.