Reaction Mechanism and Kinetics of Criegee Intermediate Formation in the Ozonolysis of a Marine Chlorinated Monoterpene: A Three-Channel Master-Equation Analysis

Aşan Bacak

doi:10.18596/jotcsa.1971728

Reaction Mechanism and Kinetics of Criegee Intermediate Formation in the Ozonolysis of a Marine Chlorinated Monoterpene: A Three-Channel Master-Equation Analysis

Abstract

Atmospheric ozonolysis of halogenated monoterpenes from marine red macroalgae proceeds through pre-reactive complexes, primary ozonides, Criegee intermediates, and carbonyl products. Structure–activity relationship (SAR) schemes, such as that of Khan et al. (2022) for nineteen Plocamium-derived monoterpenes, return only a single rate coefficient per channel, with no information on intermediates, energy partitioning or pressure dependence. Here all three ozone-attack channels of Compound 1, 5,6-dichloro-2-chloromethylene-6-methyl-octa-3,7-dienal (C₁₀H₁₁Cl₃O) — the terminal Δ⁷ vinyl, the internal Δ³ double bond, and the chloromethylene Δ¹ group — are characterized with a quantum-chemical/master-equation workflow (ωB97X-D3BJ/def2-TZVP; DLPNO-CCSD(T)/def2-TZVPP; ORCA 6.1; MESMER 7.1) on a single workstation. All three channels proceed over tight, first-order cycloaddition transition states to deep primary ozonides and on to chlorinated carbonyl + Criegee pairs. The internal Δ³ cycloaddition, initially suspected to be barrierless along the single-bond approach coordinate, is shown by a synchronous two-bond scan, transition-state optimization and intrinsic-reaction-coordinate analysis to possess a genuine concerted ring-closure saddle (one imaginary mode, −310 cm⁻¹) at +9.57 kcal mol⁻¹ — the highest of the three entrance barriers, above the terminal Δ⁷ (+7.02) and chloromethylene Δ¹ (+6.67 kcal mol⁻¹) channels. The resulting 298 K, 760 Torr rate coefficients are kΔ⁷ = 2.50 × 10⁻²¹, kΔ¹ = 1.45 × 10⁻²² and kΔ³ = 1.53 × 10⁻²³ cm³ molecule⁻¹ s⁻¹, giving a channel ordering Δ⁷ > Δ¹ > Δ³ (≈94 : 5 : 1). This confirms the SAR/MCM picture of Khan et al. on the dominant site — the terminal Δ⁷ vinyl — but reassigns the minor chemistry: the internal Δ³ double bond, treated by SAR/MCM as the secondary site (~7%), is found to be the slowest channel (~1%), while the chloromethylene Δ¹ group not considered by SAR emerges as the true secondary channel (~5%). Notably, the ordering is not set by barrier height alone. Although Δ¹ has the lowest barrier, its tighter transition state (a smaller rovibrational partition function) makes it slower than Δ⁷, so the channel selectivity reflects a balance of entropic and enthalpic factors rather than barrier height in isolation. Pressure-dependent collisional stabilization of the primary ozonides — inaccessible to SAR — is significant at atmospheric pressure, with prompt Criegee yields of ~28% (Δ⁷). Benchmarking the identical workflow against ethene ozonolysis reproduces the experimental barrier to within 0.4 kcal mol⁻¹ (5.3 versus ~4.95 kcal mol⁻¹), indicating that the total rate, which lies about three orders of magnitude below the group-additivity SAR estimate, reflects overestimation by the SAR scheme for this chlorinated, conjugated substrate rather than an offset in the computed barriers.

Keywords

Ethical Statement

The author declares that this study is a computational/theoretical work that does not involve any experiments on humans or animals, and therefore does not require ethics committee approval. Furthermore; I solemnly declare that my research and reported outcomes complies with established ethical guidelines.

Thanks

The author thanks Professor Dudley E. Shallcross (University of Bristol) and Professor M. Anwar H. Khan (University of Bristol) for valuable scientific discussions, specifically on the theory of the Structure-Activity Relationship (SAR). The author gratefully acknowledges the developers of the open-source packages Avogadro, Open Babel and MESMER, and the developers of ORCA, which is made available free of charge for academic use.

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Details

Primary Language

English

Subjects

Reaction Kinetics and Dynamics, Theoretical Quantum Chemistry

Journal Section

Research Article

Authors

Aşan Bacak ^*
0009-0008-6491-5951
Türkiye

Publication Date

August 27, 2026

Submission Date

June 15, 2026

Acceptance Date

July 31, 2026

Published in Issue

Year 2026 Volume: 2026 Number: 2

DOI

https://doi.org/10.18596/jotcsa.1971728

IZ

https://izlik.org/JA29AX77DT

Cite

RIS / Bibtex

APA

Bacak, A. (2026). Reaction Mechanism and Kinetics of Criegee Intermediate Formation in the Ozonolysis of a Marine Chlorinated Monoterpene: A Three-Channel Master-Equation Analysis. Journal of the Turkish Chemical Society Section A: Chemistry, 2026(2), 1-16. https://doi.org/10.18596/jotcsa.1971728

AMA

1.Bacak A. Reaction Mechanism and Kinetics of Criegee Intermediate Formation in the Ozonolysis of a Marine Chlorinated Monoterpene: A Three-Channel Master-Equation Analysis. JOTCSA. 2026;2026(2):1-16. doi:10.18596/jotcsa.1971728

Chicago

Bacak, Aşan. 2026. “Reaction Mechanism and Kinetics of Criegee Intermediate Formation in the Ozonolysis of a Marine Chlorinated Monoterpene: A Three-Channel Master-Equation Analysis”. Journal of the Turkish Chemical Society Section A: Chemistry 2026 (2): 1-16. https://doi.org/10.18596/jotcsa.1971728.

EndNote

Bacak A (August 1, 2026) Reaction Mechanism and Kinetics of Criegee Intermediate Formation in the Ozonolysis of a Marine Chlorinated Monoterpene: A Three-Channel Master-Equation Analysis. Journal of the Turkish Chemical Society Section A: Chemistry 2026 2 1–16.

IEEE

[1]A. Bacak, “Reaction Mechanism and Kinetics of Criegee Intermediate Formation in the Ozonolysis of a Marine Chlorinated Monoterpene: A Three-Channel Master-Equation Analysis”, JOTCSA, vol. 2026, no. 2, pp. 1–16, Aug. 2026, doi: 10.18596/jotcsa.1971728.

ISNAD

Bacak, Aşan. “Reaction Mechanism and Kinetics of Criegee Intermediate Formation in the Ozonolysis of a Marine Chlorinated Monoterpene: A Three-Channel Master-Equation Analysis”. Journal of the Turkish Chemical Society Section A: Chemistry 2026/2 (August 1, 2026): 1-16. https://doi.org/10.18596/jotcsa.1971728.

JAMA

1.Bacak A. Reaction Mechanism and Kinetics of Criegee Intermediate Formation in the Ozonolysis of a Marine Chlorinated Monoterpene: A Three-Channel Master-Equation Analysis. JOTCSA. 2026;2026:1–16.

MLA

Bacak, Aşan. “Reaction Mechanism and Kinetics of Criegee Intermediate Formation in the Ozonolysis of a Marine Chlorinated Monoterpene: A Three-Channel Master-Equation Analysis”. Journal of the Turkish Chemical Society Section A: Chemistry, vol. 2026, no. 2, Aug. 2026, pp. 1-16, doi:10.18596/jotcsa.1971728.

Vancouver

1.Aşan Bacak. Reaction Mechanism and Kinetics of Criegee Intermediate Formation in the Ozonolysis of a Marine Chlorinated Monoterpene: A Three-Channel Master-Equation Analysis. JOTCSA. 2026 Aug. 1;2026(2):1-16. doi:10.18596/jotcsa.1971728

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Bioinformatics and Computational Biology, Pharmaceutical Chemistry, Bioinorganic Chemistry, Nanochemistry, Organic Chemistry, Natural Products and Bioactive Compounds, Theoretical and Computational Chemistry (Other), Medicinal and Biomolecular Chemistry, Biomolecular Modelling and Design

Section Editor: Crystallography

Sibel Demir KANMAZALP

Molecular Docking, Crystallography, Physical Organic Chemistry, Computational Chemistry, Theoretical and Computational Chemistry (Other)

Section Editor: Electrochemistry

Yücel KADIOGLU

Pharmaceutical Analytical Chemistry, Analytical Spectrometry, Instrumental Methods, Metabolomic Chemistry

Section Editor: Food Chemistry

Özge SÜFER

Food Sciences, Food Chemistry and Food Sensory Science, Grain Technology, Drying Technologies, Basic Food Processes

Section Editor: Forensic Chemistry

Orhan DESTANOĞLU

Analytical Spectrometry, Instrumental Methods, Quality Assurance, Chemometrics, Traceability and Metrological Chemistry, Analytical Chemistry (Other), Forensic Chemistry

Section Editor: Inorganic Chemistry

Dursun Ali KÖSE

Chemical Sciences, Inorganic Chemistry, Non-Metal Chemistry, Main Group Metal Chemistry, Bioinorganic Chemistry, F-Block Chemistry, Transition Metal Chemistry, Inorganic Green Chemistry, Solid State Chemistry, Crystallography, Metal Cluster Chemistry, Metal Organic Frameworks, Inorganic Chemistry (Other), Forensic Chemistry, Water Treatment Processes

Altuğ Mert SEVIM

Catalysis and Mechanisms of Reactions, Inorganic Chemistry, Transition Metal Chemistry, Inorganic Materials, Photovoltaic Devices (Solar Cells), Solar Energy Systems

Section Editor: Organic Chemistry

Davit JISHKARIANI

Nanochemistry, Supramolecular Chemistry, Organic Chemical Synthesis, Materials Science and Technologies

FC

Fabrizio CARTA

Characterisation of Biological Macromolecules, Biologically Active Molecules, Medicinal and Biomolecular Chemistry (Other), Health Sciences

Melike KALKAN

Analytical Spectrometry, Catalysis and Mechanisms of Reactions, Organic Chemistry

Hasan KÜÇÜKBAY

Organic Chemistry

Section Editor: Pharmaceutical chemistry

Anıl YILMAZ

Pharmacognosy, Pharmaceutical Chemistry, Natural Products and Bioactive Compounds, Organic Chemical Synthesis, Medicinal and Biomolecular Chemistry (Other)

Manisha PATIL

Pharmaceutical Chemistry

Section Editor: Photochemistry

Baybars KÖKSOY

Photochemistry, Organic Chemistry

Mücahit ÖZDEMIR

Chemical Sciences, Inorganic Chemistry (Other)

Section Editor: Physical Chemistry

Sinem GOKTURK

Chemical Sciences, Analytical Spectrometry, Physical Chemistry, Solution Chemistry, Colloid and Surface Chemistry, Reaction Kinetics and Dynamics, Physical Chemistry (Other)