A Computational Study on the Atmospheric Oxidation of CF3OCHFCF3 (HFE-227) Initiated by ˙OH radical: Mechanism, Kinetics, Degradation of Product Radicals and Ecotoxicity

Geetaraj Dutta; Udeshna  Priya Kakati; Nand Kishor Gour; Subrata Paul

doi:10.1039/d5nj04327a

January 1, 2026New Journal of Chemistry

A Computational Study on the Atmospheric Oxidation of CF3OCHFCF3 (HFE-227) Initiated by ˙OH radical: Mechanism, Kinetics, Degradation of Product Radicals and Ecotoxicity

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Key Points

This research aims to understand the mechanisms and kinetics of the atmospheric oxidation of CF3OCHFCF3 initiated by OH radicals.
Conducted a computational analysis of H-abstraction and OH-addition reactions.
Investigated the kinetics of the oxidation process.
Analyzed the degradation pathways of the product radicals.
Assessed the ecotoxicity of the degradation products.
Identified key reaction pathways for the oxidation of CF3OCHFCF3.
Demonstrated that OH radicals significantly affect the degradation kinetics.
Highlighted potential ecotoxic effects of the reaction products.

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Implication

Computational study investigates the oxidation mechanism and ecotoxicity of CF3OCHFCF3 by OH radicals, suggesting important environmental implications.

Abstract

In the present work, we have carried out ˙OH radical-initiated oxidation of CF3OCHFCF3 by considering H-abstraction reaction and ˙OH-addition reaction to the C-atom of CF3OCHFCF3 with simultaneous C-C and C-O...

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Dutta et al. (2026) studied this question.

synapsesocial.com/papers/69c61fd715a0a509bde1831d https://doi.org/10.1039/d5nj04327a

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A Computational Study on the Atmospheric Oxidation of CF3OCHFCF3 (HFE-227) Initiated by ˙OH radical: Mechanism, Kinetics, Degradation of Product Radicals and Ecotoxicity

Key Points

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Implication

Abstract

Discussion

Cite This Study

A Computational Study on the Atmospheric Oxidation of CF3OCHFCF3 (HFE-227) Initiated by ˙OH radical: Mechanism, Kinetics, Degradation of Product Radicals and Ecotoxicity

Key Points

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Implication

Abstract

Discussion

Cite This Study

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