ArticleJournal of molecular modeling2026
On the interactions between 1-butyl-3-methylimidazolium hydrosulphate and indole/quinoline.
Article in Journal of molecular modeling, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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9 authors.
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Abstract
contextThe removal of nitrogen-containing compounds from fossil fuels is crucial for improving fuel stability and reducing NOₓ emissions, while conventional hydrodenitrogenation is limited by high energy consumption and catalyst deactivation. Ionic liquid-based extraction offers a promising alternative, particularly for refractory nitrogen species. In this study, the molecular interactions between the sulfate-based ionic liquid 1-butyl-3-methylimidazolium hydrosulfate ([BMIM][HSO
methodsAll calculations were carried out using density functional theory at the ωB97XD/6-311++G(d,p) level. Full geometry optimizations were performed without symmetry constraints, and all optimized structures were confirmed as true minima by harmonic frequency analysis. Interaction energies were calculated with basis set superposition error (BSSE) correction, and solvent effects were incorporated through SMD-based single-point energy calculations. Natural bond orbital (NBO) analysis was employed to evaluate charge distribution and donor-acceptor interactions, while non-covalent interaction (NCI) and atoms-in-molecules (AIM) analyses were conducted to characterize hydrogen bonding, dispersion, and π···π interactions. Wavefunction analyses, including electrostatic potential mapping, NCI visualization, and AIM topological analysis, were performed using the Multiwfn program.
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