Document Type
Article
Publication Date
11-5-2022
Abstract
The bimolecular reaction of Criegee intermediates, zwitterionic carbonyl oxide species produced in alkene ozonolysis, with organic acids leads to formation of functional hydroperoxides implicated in the generation of atmospheric aerosols. This theoretical study using high-level explicitly correlated coupled-cluster theory examines the low energy conformers of hydroperoxyethyl formate [HOOCH(CH3)OCHO, HPEF] formed in the bimolecular reaction of CH3CHOO, a simple alkyl-substituted Criegee intermediate, with formic acid, and the detection of HPEF via photoionization. The vertical and adiabatic ionization energies of HPEF are computed, along with the pathways for dissociative ionization that produce HO2 or OCHO fragments with daughter ions.
Recommended Citation
Esposito V. J., McHenry T. A., Lester M. I. “Photoionization energetics and dissociation pathways of hydroperoxyethyl formate produced in the reaction of CH3CHOO + formic acid.” Chem. Phys. Lett., 809, 140179 (2022). https://doi.org/10.1016/j.cplett.2022.140179
Copyright
Elsevier
Creative Commons License
This work is licensed under a Creative Commons Attribution-Noncommercial-No Derivative Works 4.0 License.
Included in
Biological and Chemical Physics Commons, Other Astrophysics and Astronomy Commons, Physical Chemistry Commons
Comments
NOTICE: this is the author’s version of a work that was accepted for publication in Chemical Physics Letters. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Chemical Physics Letters, volume 809, in 2022. https://doi.org/10.1016/j.cplett.2022.140179
The Creative Commons license below applies only to this version of the article.