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August 16, 2025Asian Journal of Chemical SciencesOpen Access

Quantum Chemical Investigation of OH-Initiated Oxidation Kinetics of Ethyl 2-Chloroacetoacetate in the Atmosphere

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Authors

NPNabakumar PramanikNTNabam TayumNGNand Kishor Gour

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Overview

Theoretical analysis reveals oxidation kinetics of ethyl 2-chloroacetoacetate by OH radicals, indicating its environmental impact.

Key Points

  • Oxidation kinetics of ethyl 2-chloroacetoacetate reveal significant hydrogen abstraction pathways, affecting its atmospheric implications.
  • At room temperature, the most stable conformer of ethyl 2-chloroacetoacetate was analyzed, exploring its oxidation mechanisms.
  • Using transition state theory, reaction coefficients for H-abstraction were determined, highlighting the temperature effect on kinetics.
  • Estimated atmospheric lifetime of ethyl 2-chloroacetoacetate is about 4.41 hours, suggesting potential environmental concerns.

Cite This Study

Pramanik et al. (2025) studied this question.

synapsesocial.com/papers/68a366a80a429f797332c94ahttps://doi.org/10.9734/ajocs/2025/v15i4385
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