Molecular interaction between N-butylpyridinium tetrafluoroborate and cyclic sulfur compounds: A DFT study

Extraction of sulfur compounds from crude oil is one of the problems of industries related to crude oil. The use of ionic liquids (ILs) as a green solvent to extract these sulfur compounds, especially cyclic sulfur compounds, can be considered a potential point in this regard. A functional theory comparison was made to investigate the interaction between N-butylpyridinium tetrafluoroborate as IL and several different cyclic sulfur compounds including Thiophene, benzothiophene, dibenzothiophene, and 4,6-dibenzothiophene. The difference between the solution phase and the gas phase has been investigated. Based on the results, the proper interaction between the components of IL and the cyclic sulfur compounds, the extraction of these compounds is theoretically possible. Natural bond orbital, atoms in molecules, HOMO-LUMO overlap integral, and electron density difference were analyzed. The analysis informs on the use of ionic liquids as solvents for the removal of sulfur compounds from crude oil. The hydrogen and vander Waals bonds formed between the anion and cation of ionic liquid and the sulfur compounds have been determined. The main bonds are formed between the anion of ionic liquid and the sulfur compounds. Between the compound [C4Py][BF4] and C4H4S, the hydrogen bonds are S…H13, F29… H38, F26…H38, has been established. The hydrogen bonds between the anion of the ionic liquid and the sulfur compound are shorter than the other hydrogen bonds formed. Due to the intermolecular bonds, the transition state with the lowest energy has been obtained. In this way, we will have a proposed mechanism for the extraction of the cyclic compounds from oil with the help of ionic liquids. © 2024