OH roaming and beyond in the unimolecular decay of the methyl-ethyl-substituted Criegee intermediate: observations and predictions

T Liu, SN Elliott, M Zou, MF Vansco… - Journal of the …, 2023 - ACS Publications
Alkene ozonolysis generates short-lived Criegee intermediates that are a significant source
of hydroxyl (OH) radicals. This study demonstrates that roaming of the separating OH …

Watching a hydroperoxyalkyl radical (• QOOH) dissociate

AS Hansen, T Bhagde, KB Moore III, DR Moberg… - Science, 2021 - science.org
A prototypical hydroperoxyalkyl radical (• QOOH) intermediate, transiently formed in the
oxidation of volatile organic compounds, was directly observed through its infrared …

Systematically derived thermodynamic properties for alkane oxidation

SN Elliott, KB Moore III, AV Copan, Y Georgievskii… - Combustion and …, 2023 - Elsevier
Key combustion properties, such as ignition delay time, show strong sensitivity to the
thermochemistry of the main species in the standard radical oxidation pathway at low …

Bimolecular Reaction of Methyl-Ethyl-Substituted Criegee Intermediate with SO2

M Zou, T Liu, MF Vansco, CA Sojdak… - The Journal of …, 2023 - ACS Publications
Methyl-ethyl-substituted Criegee intermediate (MECI) is a four-carbon carbonyl oxide that is
formed in the ozonolysis of some asymmetric alkenes. MECI is structurally similar to the …

Criegee intermediates meet rotational spectroscopy

C Cabezas, M Nakajima, Y Endo - International Reviews in …, 2020 - Taylor & Francis
Carbonyl oxides, R1R2COO, alternatively known as Criegee intermediates (CIs), are short-
lived molecules produced from ozonolysis of alkenes. These ozonolysis reactions yield …

Spiers memorial lecture: Theory of unimolecular reactions

SJ Klippenstein - Faraday Discussions, 2022 - pubs.rsc.org
One hundred years ago, at an earlier Faraday Discussion meeting, Lindemann presented a
mechanism that provides the foundation for contemplating the pressure dependence of …

Roaming in the Unimolecular Decay of syn-Methyl-Substituted Criegee Intermediates

T Liu, MI Lester - The Journal of Physical Chemistry A, 2023 - ACS Publications
Alkene ozonolysis generates transient carbonyl oxide species, known as Criegee
intermediates, which are a significant nonphotolytic source of OH radicals in the …

Rapid allylic 1, 6 H-atom transfer in an unsaturated Criegee intermediate

AS Hansen, Y Qian, CA Sojdak… - Journal of the …, 2022 - ACS Publications
A novel allylic 1, 6 hydrogen-atom-transfer mechanism is established through infrared
activation of the 2-butenal oxide Criegee intermediate, resulting in very rapid unimolecular …

Substituent effects on the electronic spectroscopy of four-carbon Criegee intermediates

T Liu, M Zou, A Caracciolo, CA Sojdak… - The Journal of Physical …, 2022 - ACS Publications
Atmospheric ozonolysis of biogenic and anthropogenic alkenes generates zwitterionic
carbonyl oxide intermediates (R1R2C═ O+ O–), known as Criegee intermediates, with …

Nonstatistical Unimolecular Decay of the CH2OO Criegee Intermediate in the Tunneling Regime

Y Qian, TL Nguyen, PR Franke… - The Journal of …, 2024 - ACS Publications
Unimolecular decay of the formaldehyde oxide (CH2OO) Criegee intermediate proceeds via
a 1, 3 ring-closure pathway to dioxirane and subsequent rearrangement and/or dissociation …