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- Title
Computational Design of Radical Recognition Assay with the Possible Application of Cyclopropyl Vinyl Sulfides as Tunable Sensors.
- Authors
Sahharova, Liliya T.; Gordeev, Evgeniy G.; Eremin, Dmitry B.; Ananikov, Valentine P.
- Abstract
The processes involving the capture of free radicals were explored by performing DFT molecular dynamics simulations and modeling of reaction energy profiles. We describe the idea of a radical recognition assay, where not only the presence of a radical but also the nature/reactivity of a radical may be assessed. The idea is to utilize a set of radical-sensitive molecules as tunable sensors, followed by insight into the studied radical species based on the observed reactivity/selectivity. We utilize this approach for selective recognition of common radicals—alkyl, phenyl, and iodine. By matching quantum chemical calculations with experimental data, we show that components of a system react differently with the studied radicals. Possible radical generation processes were studied involving model reactions under UV light and metal-catalyzed conditions.
- Subjects
DIVINYL sulfide; MOLECULAR dynamics; FREE radicals; PERSULFATES; BARIUM strontium titanate
- Publication
International Journal of Molecular Sciences, 2021, Vol 22, Issue 14, p7637
- ISSN
1661-6596
- Publication type
Article
- DOI
10.3390/ijms22147637