Multiple Stable Isoprene-Ozone Complexes Reveal Complex Entrance Channel Dynamics in the Isoprene + Ozone Reaction.

ABSTRACT: Accurately characterizing isoprene ozonolysis continues to challenge atmospheric chemists. The reaction is believed to be a spontaneous, concerted cycloaddition. However, little information is available about the entrance channel and isoprene-ozone complexes thought to define the long-range portion of the reaction coordinate. Our coupled cluster and auxiliary field quantum Monte Carlo calculations predict multiple stable isoprene-ozone van der Waals complexes for trans-isoprene in the gas phase with moderate association energies. These results indicate that long-range dynamics in the isoprene-ozone entrance channel can impact the overall reaction in the troposphere and provide the spectroscopic information necessary to extend the microwave characterization of isoprene ozonolysis to

SUBMITTER: Kumar M 

PROVIDER: S-EPMC7609128 | biostudies-literature | 2020 Jun

REPOSITORIES: biostudies-literature