Uncovering structure-activity relationships in Brønsted acidic deep eutectic solvents for extractive and oxidative desulfurization

Modeling the structure-activity relationships (SARs) of deep eutectic solvents (DESs) is crucial for upgrading their catalytic performance in targeted reactions. Herein, a series of Brønsted acidic DESs are developed for the SARs research at molecular and atomic levels. Experimental and theoretical results suggest that the catalytic activity increases with the decreasing distances between O atom of active sites in DESs and S atom in sulfur compounds, and the R 2 between EODS efficiency and the valid distances of O···S is above 0.9. Such geometric configuration can be optimized by altering the composition of DESs, which in turn substantially triggers the reaction acceleration between active intermediates and substrates. The resulting DES (TEAC/2BSA) achieved deep desulfurization for various sulfur compounds based on the optimal valid distances of O···S. This work contributes to a deep understanding of the reaction mechanism and enables the effective screening of task-specific DESs.