AI Article Synopsis
- The study explores how different ionic liquids (ILs) affect the fluorination reaction of S2, particularly comparing KF in [bmim]PF and [bmim]Cl.
- The analysis focuses on understanding why adding KPF to [bmim]PF enhances the reaction rate, revealing that the PF anion helps reduce the strong attraction on the fluoride nucleophile.
- Predictions indicate that using both KF and KPF together could further speed up the fluorination process.
Article Abstract
Quantum chemical analysis is presented, motivated by Grée and co-workers' observation of salt effects [Adv. Synth. Catal. 2006, 348, 1149-1153] for S2 fluorination of KF in ionic liquids (ILs). We examine the relative promoting capacity of KF in [bmim]PF vs. [bmim]Cl by comparing the activation barriers of the reaction in the two ILs. We also elucidate the origin of the experimentally observed additional rate acceleration in IL [bmim]PF achieved by adding KPF. We find that the anion PF in the added salt acts as an extra Lewis base binding to the counter-cation K to alleviate the strong Coulomb attractive force on the nucleophile F, decreasing the Gibbs free energy of activation as compared with that in its absence, which is in good agreement with experimental observations of rate enhancement. We also predict that using 2 eq. KF together with an eq. KPF would further activate S2 fluorination.
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|---|---|
| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8510065 | PMC |
| http://dx.doi.org/10.3390/molecules26195738 | DOI Listing |
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