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| Home > Publications database > Theory-based Structure-activity relationships for use in atmospheric chemistry |
| Conference Presentation (Invited) | FZJ-2020-05393 |
2020
Please use a persistent id in citations: http://hdl.handle.net/2128/29303
Abstract: The development of (semi-)explicit chemical kinetic models for atmospheric chemistry relies on an accurate assessment of the reaction rates and product yields for the elementary reactions in the model. For a large fraction of the reactions in an extensive oxidation mechanism, no direct experimental or theoretical data exists, or the information available does not span the required range of reaction conditions. Structure-activity relationships (SARs) are then used to predict the required data, where each SAR captures the known reactivity trends for a given reaction class. Preferably, the SAR links the molecular structure directly to the reactivity, without the need of additional input data beyond the molecular graph.Experimental and theoretical studies are highly complementary to derive SARs. In recent years, the improved predictive capabilities of theoretical methods, and the ability to affordably examine systematic series of reactions in a given class theoretically, have allowed theory-based data to become an important source of information in the development of SARs. A number of recent SARs will be discussed, in which theory-based methods have played an important role in their formulation. This includes recent SARs on the H-migration in alkylperoxy radicals, as well as systematic data on alkoxy radical decomposition, and the reactions of oxygenated Criegee intermediates. Where possible, the performance of these SARs will be compared to experimental data.
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