Theoretical study on interactions between ionic liquids and organosulfur compounds

Computational and Theoretical Chemistry

Volumn 1002, Issue , 2012, Pages 49-58

  Lü, Renqing ^a   Lin, Jin ^a   Qu, Zhanqing ^a  

^a CHINA UNIVERSITY OF PETROLEUM   (China)

Author keywords

Density functional theory; Desulfurization; Ionic liquid; Organosulfur compounds

Indexed keywords

EID: 84892476466     PISSN: 2210271X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.comptc.2012.10.002     Document Type: Article

References (33)

1. A. Bosmann, L. Datsevich, A. Jess, A. Lauter, C. Schmitz, P. Wasseerscheid, Deep desulfurization of diesel fuel by extraction with ionic liquids, Chem. Commun. (2001) 2494-2495.
2. W. Lo, H. Yang, G. Wei, One-pot desulfurization of light oils by chemical oxidation and solvent extraction with room temperature ionic liquids, Green Chem. 5 (2003) 639-642.
3. P.S. Kulkarni, C.A.M. Afonso, Deep desulfurization of diesel fuel using ionic liquids: current status and future challenges, Green Chem. 12 (2010) 1139- 1149.
4. Y. Mochizuki, K. Sugawara, Removal of organic sulfur from hydrocarbon resources using ionic liquids, Energy Fuels 22 (2008) 3303-3307.
5. R. Anantharaj, T. Banerjee, Phase behavior of 1-ethyl-3-methylimidazolium thiocyanate ionic liquid with catalytic deactivated compounds and water at several temperatures: experiments and theoretical predictions, Int. J. Chem. Eng. 2011 (2011) 1-13.
6. A.A.P. Kumar, T. Banerjee, Thiophene separation with ionic liquids for desulphurization: a quantum chemical approach, Fluid Phase Equilib. 278 (2009) 1-8.
7. R. Anantharaj, T. Banerjee, Liquid-liquid equilibria for quaternary systems of imidazolium based ionic liquid + thiophene + pyridine + iso-octane at 298.15 K: experiments and quantum chemical predictions, Fluid Phase Equilib. 312 (2011) 20-30.
8. R.S. Santiago, G.R. Santos, M. Aznar, UNIQUAC correlation of liquid-liquid equilibrium in systems involving ionic liquids: the DFT-PCM approach, Fluid Phase Equilib. 278 (2009) 54-61.
9. C.G. Hanke, A. Johansson, J.B. Harper, R.M. Lynden-Bell, Why are aromatic compounds more soluble than aliphatic compounds in dimethylimidazolium ionic liquids? a simulation study, Chem. Phys. Lett. 374 (2003) 85-90.
10. K. Kedra-Krolik, M. Fabrice, J. Jaubert, Extraction of thiophene or pyridine from n-heptane using ionic liquids, gasoline and diesel desulfurization, Ind. Eng. Chem. Res. 50 (2011) 2296-2306.
11. R. Anantharaj, T. Banerjee, Quantum chemical studies on the simultaneous interaction of thiophene and pyridine with ionic liquids, AIChE J. 57 (2011) 749-764.
12. R. Lü, Z. Qu, H. Yu, F. Wang, S. Wang, Comparative study on interactions between ionic liquids and pyridine/hexane, Chem. Phys. Lett. 532 (2012) 13-18.
13. S. Potdar, R. Anantharaj, T. Banerjee, Aromatic extraction using mixed ionic liquids: experiments and COSMO-RS predictions, J. Chem. Eng. Data 57 (2012) 1026-1035.
14. J. Martinez-Magadan, R. Oviedo-Roa, P. Garcia, R. Martinez-Palou, DFT study of the interaction between ethanethiol and Fe-containing ionic liquids for desulfurization of natural gasoline, Fuel Process. Techno. 97 (2012) 24-29.
15. X. Liu, G. Zhou, X. Zhang, S. Zhang, Molecular dynamics simulation of desulfurization by ionic liquids, AIChE J. 56 (2010) 2983-2996.
16. J. Gui, D. Liu, Z. Sun, D. Liu, D. Min, B. Song, X. Peng, Deep oxidative desulfurization with task-specific ionic liquids: an experimental and computational study, J. Mol. Catal. A: Chem. 331 (2010) 64-70.
17. Y. Nie, X. Yuan, Theoretical study on interaction between ionic liquids and aromatic sulfur compounds, J. Theor. Comput. Chem. 10 (2011) 31-40.
18. B. Delley, An all-electron numerical method for solving the local density functional for polyatomic molecules, J. Chem. Phys. 92 (1990) 508-517.
19. B. Delley, From molecules to solids with the DMol3 approach, J. Chem. Phys. 113 (2000) 7756-7764.
20. J.P. Perdew, Y. Wang, Accurate and simple analytic representation of the electron-gas correlation energy, Phys. Rev. B 45 (1992) 13244-13249.
21. O. Castellano, R. Gimon, H. Soscun, Theoretical study of the σ-π and π-π interactions in heteroaromatic monocyclic molecular complexes of benzene, pyridine, and thiophene dimers: Implications on the resin-asphaltene stability in crude oil, Energy Fuels 25 (2011) 2526-2541.
22. A.E. Reed, L.A. Curtiss, F. Weinhold, Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint, Chem. Rev. 88 (1988) 899-926.
23. F. Biegler-König, J. Schönbohm, Update of the AIM2000 program for atoms in molecules, J. Comput. Chem. 23 (2002) 1489-1494.
24. F. Biegler-König, J. Schönbohm, D. Bayles, AIM2000 - a program to analyze and visualize atoms in molecules, J. Comput. Chem. 22 (2001) 545-559.
25. Y. Inada, H. Orita, Efficiency of numerical basis sets for predicting the binding energies of hydrogen bonded complexes: evidence of small basis set superposition error compared to Gaussian basis sets, J. Comput. Chem. 29 (2008) 225-232.
26. A. Bondi, Van der Waals volumes and radii, J. Phys. Chem. 68 (1964) 441-451.
27. I. Rozas, I. Alkorta, J. Elguero, Bifurcated hydrogen bonds: three-centered interactions, J. Phys. Chem. A 102 (1998) 9925-9932.
28. P.A. Hunt, B. Kirchner, T. Welton, Characterising the electronic structure of ionic liquids: an examination of the 1-butyl-3-methylimidazolium chloride ion pair, Chem. Eur. J. 12 (2006) 6762-6775.
29. M.O. Sinnokrot, E.F. Valeev, C.D. Sherrill, Estimates of the ab initio limit for p-p interactions: the benzene dimer, J. Am. Chem. Soc. 124 (2002) 10887-10893.
30. B. Su, S. Zhang, Z.C. Zhang, Structural elucidation of thiophene interaction with ionic liquids by multinuclear NMR spectroscopy, J. Phys. Chem. B 108 (2004) 19510-19517.
31. R.F.W. Bader, A quantum theory of molecular structure and its applications, Chem. Rev. 91 (1991) 893-928.
32. E. Espinosa, M. Souhassou, H. Lachekar, C. Lecomte, Topological analysis of the electron density in hydrogen bonds, Acta Crystallogr. B55 (1999) 563-574.
33. J. Netzel, S. van Smaalen, Topological properties of hydrogen bonds and covalent bonds from charge densities obtained by the maximum entropy method (MEM), Act Crystallogr. B65 (2009) 624-638.