A prototypical ionic liquid explored by ab initio molecular dynamics and Raman spectroscopy

Journal of Chemical Physics

Volumn 139, Issue 14, 2013, Pages

  Bodo, E ^a   Sferrazza, A ^a   Caminiti, R ^a   Mangialardo, S ^a   Postorino, P ^a  

^a SAPIENZA UNIVERSITY OF ROME   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO MOLECULAR DYNAMICS; FIRST PRINCIPLES; HIGH FREQUENCY HF; HYDROGEN BONDING NETWORK; IMPORTANT FEATURES; LIQUID STRUCTURES; THEORETICAL SPECTRA; VIBRATIONAL MOTIONS;

HYDROGEN BONDS; MOLECULAR DYNAMICS;

IONIC LIQUIDS;

EID: 84903362134     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4823824     Document Type: Article

References (56)

1. Ionic Liquids IIIA: Fundamentals, Progress, Challenges, and Opportunities: Properties and Structure, ACS Symposium Series Vol. 901, edited by, R. D. Rogers, and, K. R. Seddon, (American Chemical Society, Washington, DC, 2005).
2. Molten Salts and Ionic Liquids: Never the Twain? edited by, M. Gaune-Escard, and, K. R. Seddon, (Wiley, 2010).
3. N. V. Plechkova and K. R. Seddon, Chem. Soc. Rev. 37, 123 (2008). 10.1039/b006677j
4. Ionic Liquids, Topics in Current Chemistry Vol. 290, edited by, B. Kirchner, (Springer, 2012).
5. T. L. Greaves and C. J. Drummond, Chem. Rev. 108, 206 (2008). 10.1021/cr068040u
6. K. Fumino, A. Wulf, and R. Ludwig, Angew. Chem., Int. Ed. 48, 3184 (2009). 10.1002/anie.200806224
7. K. Fumino, A. Wulf, and R. Ludwig, Phys. Chem. Chem. Phys. 11, 8790 (2009). 10.1039/b905634c
8. K. Fumino, T. Peppel, M. Geppert-Rybczynśka, D. H. Zaitsau, J. K. Lehmann, S. P. Verevkin, M. Köckerling, and R. Ludwig, Phys. Chem. Chem. Phys. 13, 14064 (2011). 10.1039/c1cp20732f
9. R. Atkin and G. G. Warr, J. Phys Chem. B 112, 4164 (2008). 10.1021/jp801190u
10. T. L. Greaves, A. Weerawardena, I. Krodkiewska, and C. J. Drummond, J. Phys. Chem. B 112, 896 (2008). 10.1021/jp0767819
11. E. Mamontov, H. Luo, and S. Dai, J. Phys. Chem. B 113, 159 (2009). 10.1021/jp808102k
12. R. Hayes, S. Imberti, G. G. Warr, and R. Atkin, Phys. Chem. Chem. Phys. 13, 3237 (2011). 10.1039/c0cp01137a
13. X. Song, H. Hamano, B. Minofar, R. Kanzaki, K. Fujii, Y. Kameda, S. Kohara, M. Watanabe, S.-i. Ishiguro, and Y. Umebayashi, J. Phys. Chem. B 116, 2801 (2012). 10.1021/jp209561t
14. E. Bodo, P. Postorino, S. Mangialardo, G. Piacente, F. Ramondo, F. Bosi, P. Ballirano, and R. Caminiti, J. Phys. Chem. B 115, 13149 (2011). 10.1021/jp2070002
15. S. Zahn, J. Thar, and B. Kirchner, J. Chem. Phys. 132, 124506 (2010). 10.1063/1.3354108
16. E. J. Maginn, J. Phys. Condens. Matter 21, 373101 (2009). 10.1088/0953-8984/21/37/373101
17. E. A. Turner, C. C. Pye, and R. D. Singer, J. Phys. Chem. A 107, 2277 (2003). 10.1021/jp021694w
18. E. Bodo and R. Caminiti, J. Phys. Chem. A 114, 12506 (2010). 10.1021/jp107023b
19. F. Dommert, K. Wendler, R. Berger, L. D. Site, and C. Holm, ChemPhysChem 13, 1625 (2012). 10.1002/cphc.201100997
20. M. G. Del Popolo, R. M. Lynden-Bell, and J. Kohanoff, J. Phys. Chem. B 109, 5895 (2005). 10.1021/jp044414g
21. M. Bühl, A. Chaumont, R. Schurhammer, and G. Wipff, J. Phys Chem. B 109, 18591 (2005). 10.1021/jp0518299
22. C. E. R. Prado, M. G. Del Popolo, T. G. A. Youngs, J. Kohanoff, and R. M. Lynden-Bell, Mol. Phys. 104, 2477 (2006). 10.1080/00268970600765748
23. A. Bagno, F. D'Amico, and G. Saielli, ChemPhysChem 8, 873 (2007). 10.1002/cphc.200600725
24. J. Schmidt, C. Krekeler, F. Dommert, Y. Zhao, R. Berger, L. D. Site, and C. Holm, J. Phys. Chem. B 114, 6150 (2010). 10.1021/jp910771q
25. K. Wendler, S. Zahn, F. Dommert, R. Berger, C. Holm, B. Kirchner, and L. Delle Site, J. Chem. Theory Comput. 7, 3040 (2011). 10.1021/ct200375v
26. S. Zahn, K. Wendler, L. Delle Site, and B. Kirchner, Phys. Chem. Chem. Phys. 13, 15083 (2011). 10.1039/c1cp20288j
27. F. Dommert, J. Schmidt, C. Krekeler, Y. Y. Zhao, R. Berger, L. D. Site, and C. Holm, J. Mol. Liq. 152, 2 (2010). 10.1016/j.molliq.2009.06.014
28. J. N. A. Canongia Lopes and A. A. H. Pádua, J. Phys. Chem. B 110, 7485 (2006). 10.1021/jp057533k
29. O. Borodin, J. Phys. Chem. B 113, 11463 (2009). 10.1021/jp905220k
30. E. Bodo, L. Gontrani, A. Triolo, and R. Caminiti, J. Phys. Chem. Lett. 1, 1095 (2010). 10.1021/jz100146r
31. E. Bodo, L. Gontrani, R. Caminiti, N. V. Plechkova, K. R. Seddon, and A. Triolo, J. Phys. Chem. B 114, 16398 (2010). 10.1021/jp1093299
32. E. Bodo, M. Chiricotto, and R. Caminiti, J. Phys Chem. B 115, 14341 (2011). 10.1021/jp205514w
33. E. I. Izgorodina, Phys. Chem. Chem. Phys. 13, 4189 (2011). 10.1039/c0cp02315a
34. A. Triolo, O. Russina, H.-J. Bleif, and E. D. Cola, J. Phys. Chem. B 111, 4641 (2007). 10.1021/jp067705t
35. A. Triolo, O. Russina, B. Fazio, G. B. Appetecchi, M. Carewska, and S. Passerini, J. Chem. Phys. 130, 164521 (2009). 10.1063/1.3119977
36. O. Russina, A. Triolo, L. Gontrani, and R. Caminiti, J. Phys. Chem. Lett. 3, 27 (2012). 10.1021/jz201349z
37. E. W. Castner Jr., C. J. Margulis, M. Maroncelli, and J. F. Wishart, Annu. Rev. Phys. Chem. 62, 85 (2011). 10.1146/annurev-physchem-032210-103421
38. K. Fujii, R. Kanzaki, T. Takamuku, Y. Kameda, S. Kohara, M. Kanakubo, M. Shibayama, S. Ishiguro, and Y. J. Umebayashi, J. Chem. Phys. 135, 244502 (2011). 10.1063/1.3672097
39. C. Hardacre, J. D. Holbrey, C. L. Mullan, T. G. A. Youngs, and D. T. Bowron, J. Chem. Phys. 133, 074510 (2010). 10.1063/1.3473825
40. L. Gontrani, E. Bodo, A. Triolo, F. Leonelli, P. D'angelo, V. Migliorati, and R. Caminiti, J. Chem. Phys. B 116, 13024 (2012). 10.1021/jp306110g
41. G. Gilli and P. Gilli, The Nature of the Hydrogen Bond: Outline of a Comprehensive Hydrogen Bond Theory, 1st ed., International Union of Crystallography Monographs on Crystallography (Oxford University Press, 2009).
42. P. Gilli and G. Gilli, J. Mol. Struct. 844-845, 328 (2007). 10.1016/j.molstruc.2007.05.014
43. P. Gilli and G. Gilli, J. Mol. Struct. 972, 2 (2010). 10.1016/j.molstruc.2010.01.073
44. J.-D. Chai and M. Head-Gordon, J. Chem. Phys. 128, 084106 (2008). 10.1063/1.2834918
45. W. Andreoni and A. Curioni, Parallel Comput. 26, 819 (2000). 10.1016/S0167-8191(00)00014-4
46. E. Bodo, F. Ceccacci, F. Ramondo, P. Postorino, and S. Mangialardo, J. Chem. Phys. B 116, 13878 (2012). 10.1021/jp3052714
47. D. A. Keen, J. Appl. Crystallogr. 34, 172 (2001). 10.1107/ S0021889800019993
48. M. Brehm and B. Kirchner, J. Chem. Inf. Model. 51, 2007 (2011). 10.1021/ci200217w
49. S. Grimme, J. Comput. Chem. 27, 1787 (2006). 10.1002/jcc.20495
50. F. L. Hirshfeld, Theor. Chim. Acta 44, 129 (1977). 10.1007/BF00549096
51. S. R. Cox and P. A. Kollman, J. Comput. Chem. 5, 129 (1984). 10.1002/jcc.540050204
52. C. M. Breneman and K. B. Wiberg, J. Comput. Chem. 11, 361 (1990). 10.1002/jcc.540110311
53. See supplementary material at http://dx.doi.org/10.1063/1.4823824 E-JCPSA6-139-030338 for a description of the synthesis and of the experimental and theoretical spectra of the deuterated d3 EAN liquid.
54. T. L. Greaves, A. Weerawardena, C. Fong, I. Krodkiewska, and C. J. Drummond, J. Phys. Chem. B 110, 22479 (2006). 10.1021/jp0634048
55. V. N. Emel'yanenko, S. P. Verevkin, A. Heintz, K. Voss, and A. Schulz, J. Phys. Chem. B 113, 9871 (2009). 10.1021/jp901272k
56. P. Gilli, L. Pretto, V. Bertolasi, and G. Gilli, Acc. Chem. Res. 42, 33 (2009). 10.1021/ar800001k