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Poster De Conférence Année : 2022

Gas-phase kinetics and theoretical calculations to investigate the effects of substitution on the reactivity of unsaturated Volatile Organic Compounds

Résumé

Work in progress (4) Combining measurements, SAR and theoretical calculations to predict k 298 for more species. INTRODUCTION • Gas-phase electrophilic addition of OH represents the primary sink for alkenes in the atmosphere, where the degree and type of substitution strongly affects their chemical reactivity. • This leads to a diversity of behavior that has presented a challenge for structure-activity relationships (SARs). • Here, we investigate and extend the potential of existing SARs to estimate temperature-dependent OH rate coefficients, k(T), of a large range of alkenes under atmospheric conditions. METHODOLOGY 1. We considered two different techniques: the group-additivity approach of Atkinson and co-workers [1] ; and the recent method of Tokuhashi and co-workers [2] to estimate k 298. 2. The latter was found to make superior predictions for halogenated olefins. This SAR was extended to include more species, and to predict temperature dependences. MAIN OBJECTIVE Build a hybrid easy-to-use screening tool, usable with or without experimental data, for assessing the environmental impact of these compounds before they reach the mass-production phase. (1) Experimental data [4] (2) Structure-activity relationship (SAR)
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hal-03854437 , version 1 (15-11-2022)

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  • HAL Id : hal-03854437 , version 1

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Lisa Michelat, Wahid Mellouki, Akkihebbal R. Ravishankara, Véronique Daële, Max R Mcgillen. Gas-phase kinetics and theoretical calculations to investigate the effects of substitution on the reactivity of unsaturated Volatile Organic Compounds. The 26th International Symposium on Gas Kinetics and Related Phenomena, Aug 2022, Rennes, France. . ⟨hal-03854437⟩
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