ArticleJournal of molecular modeling2024
Evaluation of chemical reactivity and polarity of imidazolium-based ionic liquids using quantum chemical calculations.
Article in Journal of molecular modeling, 2024. 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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Abstract
contextBy using the DFT theory, the orbital energies of twenty-five ionic liquids were estimated. To comprehend their molecular stability and chemical reactivity, the orbital energy values, orbital energy gap (HOMO-LUMO energy gap), chemical hardness (η), chemical softness (S), electronegativity (χ), and electrophilicity index (ω) were computed. The interaction energies between all of the cations and anions under study were then computed and examined. Finally, using quantum chemical calculations, the molecular polarity of all 25 ionic liquids was examined using the sigma profile and sigma potential.
methodsUsing the lowest orbital energy of the molecules, HF/6-31G* level of theory quantum chemical calculation were carried out using the MOLDEN and GAUSSIAN03 software. The B3LYP DFT approach produced a COSMO file that contained the species optimal SCD.
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