An insight into microscopic properties of aprotic ionic liquids: A DFT study

Journal of Molecular Structure: THEOCHEM

Volumn 955, Issue 1-3, 2010, Pages 47-52

  Pakiari, Ali Heidar ^a   Siahrostami, Samira ^a   Ziegler, Tom ^b  

^a SHIRAZ UNIVERSITY   (Iran)

^b UNIVERSITY OF CALGARY   (Canada)

Author keywords

Aprotic ionic liquid (AIL); Electrostatic interaction; ETS NOCV; Inter ionic interaction; Orbital interaction; Pauli repulsion

Indexed keywords

EID: 77955089462     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2010.05.029     Document Type: Article

References (41)

1. Armand M., Endres F., MacFarlane D.R., Ohno H., Scrosati B. Nat. Mater. 2009, 8:621.
2. Fujita S., Kanamaru H., Senboku H., Arai M. Int. J. Mol. Sci. 2006, 7:438.
3. Nishida T., Tashiro Y., Yamamoto M. J. Fluorine Chem. 2003, 120:135.
4. Hiroyuki O. Electrochemical Aspects of Ionic Liquids 2005, Wiley, New York.
5. Strasser D., Goulay F., Kelkar M.S., Maginn E.J., Leone S.R. J. Phys. Chem. A 2007, 111:3191.
6. Ue M., Takeda M., Toriumi A., Kominato A., Hagiwara R., Ito Y. J. Electrochem. Soc. 2003, 150:499.
7. Stenger-Smith J.D., Webber C.K., Anderson N., Chafin A.P., Zong K., Reynolds R. J. Electrochem. Soc. 2002, 149:A973.
8. Lewandowski A., Swiderska A. Solid State Ionics 2003, 161:243.
9. Washiro S., Yoshizawa M., Nakajima H., Ohno H. Polymer 2004, 45:1577.
10. Yang J.Z., Tian P., He L.L., Xu W.G. Fluid Phase Equilib. 2003, 204:295.
11. Ohno H., Yoshizawa M. Solid State Ionics 2002, 154-155:303.
12. Seki S., Hayamizu K., Tsuzuki S., Fujii K., Umebayashi Y., Mitsugi T., Kobayashi T., Ohno Y., Kobayashi Y., Mita Y., Miyashiroa H., Ishigurod S. Phys. Chem. Chem. Phys. 2009, 11:3509.
13. Palomar J., Ferro V.R., Torrecilla J.S., Rodríguez F. Ind. Eng. Chem. Res. 2007, 46:6041.
14. Paulechk Y.U., Kabo G.J., Blokhin A.V., Shaplov A.S., Lozinskaya E.I., Vygodskii Ya.S. J. Chem. Thermodyn. 2007, 39:158.
15. Ue M. J. Electrochem. Soc. 1994, 141:3336.
16. Markusson H., Belieres J.P., Johansson P., Angell C.A., Jacobsson P. J. Phys. Chem. A 2007, 111:8717.
17. Shah J.K., Brennecke J.F., Maginn E.J. Green Chem. 2002, 4:112.
18. Trohalaki S., Pachter R., Drake G.W., Hawkins T. Energy Fuels 2005, 19:279.
19. Porter A.R., Liem S.Y., Popelier P.L.A. Phys. Chem. Chem. Phys. 2008, 10:4240.
20. Raabi G., Kohler J. J. Chem. Phys. 2008, 128:1545091.
21. Hagiwara R., Ito Y. J. Fluorine Chem. 2000, 105:221.
22. Sun N., He X., Dong K., Zhang X., Lu X., He H., Zhang S. Fluid Phase Equilib. 2006, 246:137.
23. Meng Z., Dolle A., Carper W.R. J. Mol. Struct. (THEOCHEM) 2002, 585:119.
24. Turner E.A., Pye C.C., Singer R.D. J. Phys. Chem. A 2003, 107:2277.
25. Dong K., Zhang S., Wang D., Yao X. J. Phys. Chem. A 2006, 110:9775.
26. Wang Y., Li H., Han S. J. Phys. Chem. B 2006, 110:24646.
27. Guangren Y., Zhang S. Fluid Phase Equilib. 2007, 255:86.
28. Emel'yanenko V.N., Vervkin S.P., Heintz A. J. Am. Chem. Soc. 2007, 129:3930.
29. Krossing I., Slattery J.M., Daguenet C., Dyson P.J., Oleinikova A., Weingartner H. J. Am. Chem. Soc. 2006, 128:13427.
30. Fumino K., Wulf A., Ludwig R. Phys. Chem. Chem. Phys. 2009, 11:8790.
31. Shirota H., Wishart J.F., Castner E.W. J. Phys. Chem. B 2007, 111:4819.
32. Talaty E.R., Raja S., Storhaug V.J., Dolle A., Carper W.R. J. Phys. Chem. B 2004, 108:13177.
33. Mitoraj M.P., Michalak A., Ziegler T. J. Chem. Theory Comput. 2009, 5:962.
34. Stephens P.J., Devlin F.J., Chabalowski C.F., Frisch M.J. J. Phys. Chem. 1994, 98:11623.
35. Reed A.E., Curtiss L.A., Weinhold F. Chem. Rev. 1988, 88:899.
36. Becke A. Phys. Rev. A 1988, 38:3098.
37. Perdew J.P. Phys. Rev. B 1986, 34:7406.
38. M.J. Frisch et al., GAUSSIAN 03, Revision B.03, Gaussian, Inc., Pittsburgh, PA, 2003.
39. te Velde G., Bickelhaupt F.M., Baerends E.J., Fonseca Guerra C., van Gisbergen S.J.A., Snijders J.G., Ziegler T. J. Comput. Chem. 2001, 22:931. and references therein.
40. Ziegler T., Rauk A. Theor. Chim. Acta 1977, 46:1.
41. Michalak A., Mitoraj M., Ziegler T. J. Phys. Chem. A 2008, 112:1933.