Effect of Nitro Groups on Desulfurization Efficiency of Benzyl-Substituted Imidiazolium-Based Ionic Liquids: Experimental and Computational Approach
| Autor: | Rabi Narayan Patra, Ramesh L. Gardas |
|---|---|
| Rok vydání: | 2019 |
| Předmět: |
Chemistry
General Chemical Engineering Solvation Energy Engineering and Power Technology 02 engineering and technology 021001 nanoscience & nanotechnology Thiophene derivatives Flue-gas desulfurization chemistry.chemical_compound Fuel Technology 020401 chemical engineering Computational chemistry Ionic liquid Nitro 0204 chemical engineering 0210 nano-technology |
| Zdroj: | Energy & Fuels. 33:7659-7666 |
| ISSN: | 1520-5029 0887-0624 |
| DOI: | 10.1021/acs.energyfuels.9b01279 |
| Popis: | In the maneuver to achieve desulfurization, we have explored various nitro-substituted positional isomeric imidazolium-based aprotic ionic liquids (ILs). Ortho-, meta-, and para-substituted nitro benzyl group-aided imidazolium-based ILs were synthesized and used to understand the extractive desulfurization (EDS) efficiency of fuels. ILs chosen for the experiment were optimized using the B3LYP method and 6-311(++)g(d,p) of Gaussian 09, and their interactions with thiophene derivatives were analyzed using the integrated electric field polar continuum model solvation. Free energy of solvation provided qualitative information about the ability of ILs to achieve desulfurization. Parameters affecting the efficiency of synthesized ILs were perused, such as the effect of IL volume, concentration, duration of rotation, and other such parameters. Lewis acidity, availability of the Lewis acidic site and π–π interaction influenced the EDS efficiency of ILs. |
| Databáze: | OpenAIRE |
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