Insight into the mechanism of tuned extractive desulfurization by aqueous tetrabutylphosphonium bromide

Molecular dynamics simulations with the combination of FT-IR and 1H NMR spectra were carried out to study the mechanism of tuned extractive desulfurization by aqueous tetrabutylphosphonium bromide (TBPB). The intermolecular interaction and microstructure of TBPB with water and the sulfur compound dibenzothiophene (DBT) were investigated. Both the spectra and MD simulation results indicated that TBPB with a small amount of water has strong CH–π...