Excess electron solvation in an imidazolium-based room-temperature ionic liquid revealed by ab initio molecular dynamics simulations

Journal of Physical Chemistry B

Volumn 113, Issue 24, 2009, Pages 8222-8226

  Wang, Zhiping ^a   Zhang, Liang ^a   Chen, Xiaohua ^a   Cukier, Robert I ^b   Bu, Yuxiang ^a  

^a SHANDONG UNIVERSITY   (China)

^b MICHIGAN STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; DYNAMICS; ELECTRON ENERGY LEVELS; IONIC LIQUIDS; IONIZATION OF LIQUIDS; MOLECULAR DYNAMICS; POSITIVE IONS; SOLVATION;

AB INITIO MOLECULAR DYNAMICS SIMULATION; AROMATICITY; CHEMICAL PROCESS; COUNTERION; DELOCALIZED STATE; DRIFT MOBILITIES; ELECTRON MIGRATION; ELECTRON SOLVATION; EXCESS ELECTRONS; FREE STATE; IMIDAZOLIUM; ION PAIRS; LOCALIZED STATE; NEW CLASS; PICOSECOND; RELATIVE ENERGIES; ROOM TEMPERATURE IONIC LIQUIDS; SOLVENT REORGANIZATION; STATE CONVERSION;

ELECTRONS;

EID: 67149110004     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp902575s     Document Type: Article

References (59)

1. (a) Hart, E. J.; Boag, J. W. J. Am. Chem. Soc. 1962, 84, 4090.
2. (b) Keene, J. P. Nature 1963, 197, 47.
3. (a) Kevan, L. Acc. Chem. Res. 1981, 14, 138.
4. (b) Jordan, K. D. Science 2004, 306, 618.
5. (c) Verlet, J. R. R.; Bragg, A. E.; Kammrath, A.; Cheshnovsky, O.; Neumark, D. M. Science 2005, 307, 93.
6. (d) Bragg, A. E.; Verlet, J. R. R.; Kammrath, A.; Cheshnovsky, O.; Neumark, D. M. Science 2004, 306, 669.
7. (e) Paik, D. H.; Lee, I.; Yang, D.; Baskin, J. S.; Zewail, A. H. Science 2004, 306, 672.
8. (f) Hammer, N. I.; Shin, J.; Headrick, J. M.; Diken, E. G.; Roscioli, J. R.; Weddle, G. H.; Johnson, M. A. Science 2004, 306, 675.
9. (g) Turim, L.; Sheu, W.; Rossky, P. J. Science 2005, 309, 914.
10. (h) Herbert, J. M.; Head-Gordon, M. Proc. Natl. Acad. Sci. U.S.A. 2006, 103, 14282.
11. (a) Boero, M.; Parrinello, M.; Terakura, K.; Ikeshoji, T.; Liew, C. C. Phys. Rev. Lett. 2003, 90, 226403.
12. (b) Skurski, P.; Rak, J.; Simons, J.; Gutowski, M. J. Am. Chem. Soc. 2001, 123, 11073-11074.
13. (c) Baletto, F.; Cavazzoni, C.; Scandolo, S. Phys. Rev. Lett. 2005, 95, 176801.
14. (a) Sommerfeld, T.; Jordan, K. D. J. Am. Chem. Soc. 2006, 128, 5828.
15. (b) Herbert, J. M.; Head-Gordon, M. J. Am. Chem. Soc. 2006, 128, 13932.
16. (c) Jordan, K. D.; Wang, F. Annu. Rev. Phys. Chem. 2003, 54, 367.
17. (d) Nordlund, N.; et al. Phys. Rev. Lett. 2007, 99, 217406.
18. (e) Bragg, A. E.; Verlet, J. R. R.; Kammrath, A.; Cheshnovsky, O.; Neumark, D. M. J. Am. Chem. Soc. 2005, 127, 15283-15295.
19. (a) Tauber, M. J.; Stuart, C. M.; Mathies, R. A. J. Am. Chem. Soc. 2004, 126, 3414.
20. (b) Tauber, M. J.; Mathies, R. A. J. Am. Chem. Soc. 2003, 125, 1394-1402.
21. (c) Zhao, J.; Li, B.; Onda, K.; Feng, M.; Petek, H. Chem. Rev. 2006, 106, 4402-4427.
22. (d) Onda, K.; Li, B.; Zhao, J.; Jordan, K. D.; Yang, J.; Petek, H. Science 2005, 308, 1154.
23. (a) Yan, S. H.; Bu, Y.; Cukier, R. I. J. Chem. Phys. 2006, 124, 124314.
24. (b) Chandler, D.; Leung, K. Annu. Rev. Phys. Chem. 1994, 45, 557.
25. (c) Zhu, J.; Cukier, R. I. J. Chem. Phys. 1993, 99, 5384.
26. (d) Lee, S.; et al. Phys. Rev. Lett 1997, 79, 2038.
27. (a) Selloni, A.; Carnevali, P.; Car, R.; Parrinello, M. Phys. Rev. Lett. 1987, 59, 823.
28. (b) Leone, A. M.; Weatherly, S. C.; Williams, M. E.; Thorp, H. H.; Murray, R. W. J. Am. Chem. Soc. 2001, 123, 218-222.
29. (a) Xia, P.; Bloomfield, L. A. Phys. Rev. Lett. 1993, 70, 1779.
30. (b) Zhang, L.; Yan, S. H.; Cukier, R. I.; Bu, Y. J. Phys. Chem. B 2008, 112, 3767.
31. (a) Dzyuba, S. V.; Bartsch, R. A. Angew Chem. Int. Ed 2003, 42, 148-150.
32. (b) Rogers, R. D., Seddon, K. R., Eds.; Ionic Liquids: Industrial Applications for Green Chemistry; American Chemical Society: Washington DC, 2002.
33. (c) Welton, T. Chem. Rev. 1999, 99, 2071.
34. (d) Macfarlane, D. R.; Forsyth, M.; Howlett, P. C.; Pringle, J. M.; Sun, J.; Annat, G.; Neil, W.; Izgorodina, E. I. Acc. Chem. Res. 2007, 40, 1165.
35. (e) Fukumoto, K.; Ohno, H. Angew. Chem. Int. Ed 2007, 46, 1852-1855.
36. (f) Dupont, J.; Spencer, J. Angew. Chem. Int. Ed 2004, 43, 5296-5297.
37. (a) Fumino, K.; Wulf, A.; Ludwig, R. Angew. Chem., Int. Ed. 2008, 47, 3830-3834.
38. (b) Jones, C. B.; Haiges, R.; Schroer, T.; Christe, K. O. Angew Chem. Int. Ed 2006, 45, 4981-4984.
39. (c) Vieira, R. C.; Falvey, D. E. J. Am. Chem. Soc. 2008, 130, 1552.
40. (d) Shim, Y.; Jeong, D.; Manjari, S.; Choi, M. Y.; Kim, H. J. Acc. Chem. Res. 2007, 40, 1130.
41. (e) Lockard, J. V.; Wasielewski, M. R. J. Phys. Chem. B 2007, 111, 11638.
42. (f) Vieira, R. C.; Falvey, D. E. J. Phys. Chem. B 2007, 111, 5023.
43. (g) Wishart, J. F.; Neta, P. J. Phys. Chem. B 2003, 107, 7261.
44. (h) Katoh, R.; Yoshida, Y.; Katsumura, Y.; Takahashi, K. J. Phys. Chem. B 2007, 111, 4770.
45. (i) Mele, A.; Roman, G.; Giannone, M.; Ragg, E.; Fronza, G.; Raos, G.; Marcon, V. Angew. Chem., Int. Ed. 2006, 45, 1123-1126.
46. (j) Weingrtner, H. Angew. Chem. Int. Ed 2008, 47, 654-670.
47. 3 package, as implemented in Cerius 2, version 4.6; Accelrys Inc.: San Diego, CA, 2008.
48. (b) Delley, B. J. Chem. Phys. 1990, 92, 508.
49. (c) Delley, B. J. Chem. Phys. 2000, 113, 7756.
50. - is very close to the C(2)-H(2) unit, and the top binding is slightly above the in-plane H(2) binding by 0.03 eV. Thus, we grouped it into the H(2) binding category.
51. (a) Hunt, P. A.; Kirchner, B.; Welton, T. Chem.-Eur. J. 2006, 12, 6762.
52. (b) Holbrey, J. D.; et al. Chem. Commun. 2003, 1636.
53. Bühl, M.; Chaumont, A.; Schurhammer, R.; Wipff, G. J. Phys. Chem. B 2005, 109, 18591.
54. (a) Anderson, J. L.; et al. J. Am. Chem. Soc. 2002, 124, 14247.
55. * level of theory for isolated ion pairs.
56. * level for the corresponding anionic and neutral clusters of the two ion pairs.
57. *-LUMO to bind an EE, and the EE may be viewed to reside parasitically on the cation(s). Therefore, we define it as a temporary parasitical state or a pseudoreduced state, which also differ from the dipole-bound state observed in EE hydration. Note that the lifetime for the two kinds of the localized states is defined as the residence time of the EE localized on one or two proximal imidazolium rings with >50% population.
58. (a) Coe, J. V.; et al. J. Chem. Phys. 1990, 92, 3980.
59. (b) Coe, J. V. Int. Rev. Phys. Chem. 2001, 20, 33.