Journal of Chemical Physics
Feedback | Help | Exit
The Journal of Chemical Physics
Search:
   
 
 
 
Previous Article
Site-site memory equation approach in study of density/pressure dependence of translational diffusion coefficient and rotational relaxation time of polar molecular solutions: Acetonitrile in water, methanol in water, and methanol in acetonitrile
We present results of the theoretical study and numerical calculation of the dynamics of molecular liquids based on the combination of the memory equation formalism and the reference interaction site ...
Next Article
Diffusion and viscosity of a calamitic liquid crystal model studied by computer simulation
We report a molecular dynamics simulation study on an ensemble of rod-like particles, each composed of nine soft spheres held rigidly along a line. We have calculated translational mean square displac...

Ultrafast dynamics of pyrrolidinium cation ionic liquids

J. Chem. Phys. 122, 184512 (2005); doi:10.1063/1.1893797

Published 10 May 2005

You are not logged in to this journal. Log in

Hideaki Shirota
Department of Chemistry & Chemical Biology, Rutgers, The State University of New Jersey, Piscataway, New Jersey 08854-8087

Alison M. Funston and James F. Wishart
Brookhaven National Laboratory, Chemistry Department, Upton, New York 11973-5000

Edward W. Castner, Jr.
Department of Chemistry & Chemical Biology, Rutgers, The State University of New Jersey, Piscataway, New Jersey 08854-8087
We have investigated the ultrafast molecular dynamics of five pyrrolidinium cation room temperature ionic liquids using femtosecond optical heterodyne-detected Raman-induced Kerr effect spectroscopy. The ionic liquids studied are N-butyl-N-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide P14+/NTf2–), N-methoxyethyl-N-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide P1EOE+/NTf2–), N-ethoxyethyl-N-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide P1EOE+/NTf2–), N-ethoxyethyl-N-methylpyrrolidinium bromideP1EOE+, and N-ethoxyethyl-N-methylpyrrolidinium dicyanoamide P1EOE+/DCA–). For comparing dynamics among the five ionic liquids, we categorize the ionic liquids into two groups. One group of liquids comprises the three pyrrolidinium cations P14+, P1EOM+, and P1EOE+ paired with the NTf2– anion. The other group of liquids consists of the P1EOE+ cation paired with each of the three anions NTf2–,  Br–, and DCA–. The overdamped relaxation for time scales longer than 2 ps has been fit by a triexponential function for each of the five pyrrolidinium ionic liquids. The fast (~2  ps) and intermediate (~20  ps) relaxation time constants vary little among these five ionic liquids. However, the slow relaxation time constant correlates with the viscosity. Thus, the Kerr spectra in the range from 0 to 750  cm–1 are quite similar for the group of three pyrrolidinium ionic liquids paired with the NTf2– anion. The intermolecular vibrational line shapes between 0 and 150  cm–1 are fit to a multimode Brownian oscillator model; adequate fits required at least three modes to be included in the line shape. ©2005 American Institute of Physics
History: Received 3 January 2005; accepted 23 February 2005; published 10 May 2005
Permalink: http://link.aip.org/link/?JCPSA6/122/184512/1
BUY THIS ARTICLE   (US$24)
Download HTML Download Sectioned HTML Download PDF (156 kB) View Cart

EPAPS

KEYWORDS and PACS

Keywords
PACS
  • 78.30.Cp
    Infrared and Raman spectra in liquids
  • 78.47.+p
    Time-resolved optical spectroscopies and other ultrafast optical measurements in condensed matter
  • 61.20.Lc
    Time-dependent properties of liquid structure; relaxation
  • 61.25.-f
    Studies of specific liquid structures
  • 63.50.+x
    Vibrational states in disordered systems
  • 66.20.+d
    Viscosity of liquids; diffusive momentum transport
  • YEAR: 2005

RELATED DATABASES


To view database links for this article,
you need to log in.
To view database links for this article,
you need to log in.

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
AIP is a member of CrossRef AIP

REFERENCES (109)
View in Separate Window/Tab
For access to fully linked references, you need to log in. For access to fully linked references, you need to Log in.
  1. S. A. Forsyth, J. M. Pringle, and D. R. MacFarlane, Aust. J. Chem. 57, 113 (2004).
  2. T. Welton, Chem. Rev. (Washington, D.C.) 99, 2071 (1999).
  3. M. J. Earle and K. R. Seddon, Pure Appl. Chem. 72, 1398 (2000).
  4. P. Wasserscheid and W. Keim, Angew. Chem., Int. Ed. 39, 3772 (2000).
  5. T. Kitazume, J. Fluorine Chem. 105, 265 (2000).
  6. G. W. V. Cave, C. L. Raston, and J. L. Scott, Chem. Commun. (Cambridge) 2001, 2159.
  7. J. Dupont, R. F. de Souza, and P. A. Z. Suarez, Chem. Rev. (Washington, D.C.) 102, 3667 (2002).
  8. H. Zhao and S. V. Malhotra, Aldrichimica Acta 35, 75 (2002).
  9. J. S. Willkes, Green Chem. 4, 73 (2002).
  10. J. H. Davis, Jr., Chem. Lett. 33, 1072 (2004).
  11. Y. Chauvin, L. Mußmann, and H. Olivier, Angew. Chem., Int. Ed. Engl. 34, 2698 (1995).
  12. P. A. Z. Suarez, J. E. L. Dullius, S. Einloft, R. F. de Souza, and J. Dupont, Polyhedron 15, 1217 (1996).
  13. C. E. Song and E. J. Roh, Chem. Commun. (Cambridge) 2000, 837.
  14. W. Chen, L. Xu, C. Chatterton, and J. Xiao, Chem. Commun. (Cambridge) 1999, 1247.
  15. C. de Bellefon, E. Pollet, and P. Grenouillet, J. Mol. Catal. A: Chem. 145, 121 (1999).
  16. K. Jin, X. Y. Huang, L. Pang, J. Li, A. Appel, and S. Wherland, Chem. Commun. (Cambridge) 23, 2872 (2002).
  17. M. Eckstein, P. Wasserscheid, and U. Kragl, Biotechnol. Lett. 24, 763 (2002).
  18. A. L. Monteiro, F. K. Zinn, R. F. de Souza, and J. Dupont, Tetrahedron: Asymmetry 8, 177 (1997).
  19. A. Hu, H. L. Ngo, and W. Lin, Angew. Chem., Int. Ed. 43, 2501 (2004).
  20. A. Berthod, L. He, and D. W. Armstrong, Chromatographia 53, 63 (2001).
  21. D. W. Armstrong, L. K. Zhang, L. F. He, and M. L. Gross, Anal. Chem. 73, 3679 (2001).
  22. S. Carda-Broch, A. Berthod, and D. W. Armstrong, Rapid Commun. Mass Spectrom. 17, 553 (2003).
  23. Z. B. Alfassi, R. E. Huie, B. L. Milman, and P. Neta, Anal. Bioanal. Chem. 377, 159 (2003).
  24. D. McMorrow, W. T. Lotshaw, and G. A. Kenney-Wallace, IEEE J. Quantum Electron. 24, 443 (1988).
  25. W. T. Lotshaw, D. McMorrow, N. Thantu, J. S. Melinger, and R. Kitchenham, J. Raman Spectrosc. 26, 571 (1995).
  26. D. McMorrow and W. T. Lotshaw, Chem. Phys. Lett. 174, 85 (1990).
  27. D. McMorrow and W. T. Lotshaw, J. Phys. Chem. 95, 10395 (1991).
  28. S. Kinoshita, Y. Kai, T. Ariyoshi, and Y. Shimada, Int. J. Mod. Phys. B 10, 1229 (1996).
  29. E. W. Castner, Jr. and M. Maroncelli, J. Mol. Liq. 77, 1 (1998).
  30. N. A. Smith and S. R. Meech, Int. Rev. Phys. Chem. 21, 75 (2002).
  31. B. J. Loughnane, R. A. Farrer, A. Scodinu, T. Reilly, and J. T. Fourkas, J. Phys. Chem. B 104, 5421 (2000).
  32. R. A. Farrer and J. T. Fourkas, Acc. Chem. Res. 36, 605 (2003).
  33. N. T. Hunt, A. A. Jaye, and S. R. Meech, J. Phys. Chem. B 107, 3405 (2003).
  34. N. T. Hunt, A. A. Jaye, A. Hellman, and S. R. Meech, J. Phys. Chem. B 108, 100 (2004).
  35. G. Giraud and K. Wynne, J. Am. Chem. Soc. 124, 12110 (2002).
  36. G. Giraud, J. Karolin, and K. Wynne, Biophys. J. 85, 1903 (2003).
  37. J. D. Eaves, C. J. Fecko, A. L. Stevens, P. Peng, and A. Tokmakoff, Chem. Phys. Lett. 376, 20 (2003).
  38. H. Shirota and E. W. Castner, Jr., J. Am. Chem. Soc. 123, 12877 (2001).
  39. B. R. Hyun, S. V. Dzyuba, R. A. Bartsch, and E. L. Quitevis, J. Phys. Chem. A 106, 7579 (2002).
  40. J. Rajian, S. Li, R. Bartsch, and E. Quitevis, Chem. Phys. Lett. 393, 372 (2004).
  41. G. Giraud, C. M. Gordon, I. R. Dunkin, and K. Wynne, J. Chem. Phys. 119, 464 (2003).
  42. H. Cang, J. Li, and M. D. Fayer, J. Chem. Phys. 119, 13017 (2003).
  43. A.M. Funston, E. Trofimovsky, K. Odynocki, M.N. Kobrak, and J.F. Wishart (unpublished).
  44. P. Wasserscheid and T. Welton, Ionic Liquids in Synthesis (Wiley-VCH, Weinheim, 2003).
  45. D. R. MacFarlane, P. Meakin, J. Sun, N. Amini, and M. Forsyth, J. Phys. Chem. B 103, 4164 (1999).
  46. N. L. Lancaster, P. A. Salter, T. Welton, and G. B. Young, J. Org. Chem. 67, 8855 (2002).
  47. D. R. MacFarlane, J. Sun, J. Golding, P. Meakin, and M. Forsyth, Electrochim. Acta 45, 1271 (2000).
  48. D. R. MacFarlane, S. A. Forsyth, J. Golding, and G. B. Deacon, Green Chem. 4, 444 (2002).
  49. D. R. MacFarlane, J. Golding, S. Forsyth, M. Forsyth, and G. B. Deacon, Chem. Commun. (Cambridge) 2001, 1430.
  50. P. P. Wiewior, H. Shirota, and E. W. Castner, Jr., J. Chem. Phys. 116, 4643 (2002).
  51. M.J. Frisch, G.W. Trucks, H.B. Schlegel et al., GAUSSIAN 03, Gaussian, Inc., Pittsburgh, PA, 2003.
  52. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
  53. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
  54. N. Ito, S. Arzhantsev, M. Heitz, and M. Maroncelli, J. Phys. Chem. B 108, 5771 (2004).
  55. B. Mennucci and J. Tomasi, J. Chem. Phys. 106, 5151 (1997).
  56. B. Mennucci, E. Cances, and J. Tomasi, J. Phys. Chem. B 101, 10506 (1997).
  57. See EPAPS Document No. E-JCPSA6-122-506519 for details of the GAUSSIAN 03 calculation results. Optimized geometries, electrostatic parameters, and rotational constants, and CHelpG charges are tabulated. This document can be reached via a direct link in the online article's HTML reference section or via the EPAPS homepage (http://www.aip.org/pubservs/epaps.html). [EPAPS]
  58. B. J. Loughnane and J. T. Fourkas, J. Phys. Chem. B 102, 10288 (1998).
  59. D. Kivelson and P. A. Madden, Annu. Rev. Phys. Chem. 31, 523 (1980).
  60. G.R. Fleming, Chemical Applications of Ultrafast Spectroscopy (Oxford University Press, New York, 1986).
  61. J. T. Edwards, J. Chem. Educ. 47, 261 (1970).
  62. Because the values for S of NTf2– and N- for NTf2– and DCA– are not listed, the value for S is used as 2×S=and the value for N is tentatively used as >N-.
  63. J.N. Israelachvili, Intermolecular and Surface Forces, 2nd ed. (Academic, London, 1992).
  64. M. N. Kobrak and V. Znamenskiy, Chem. Phys. Lett. 395, 127 (2004).
  65. C. J. Margulis, Mol. Phys. 102, 829 (2004).
  66. R. Karmakar and A. Samanta, J. Phys. Chem. A 106, 4447 (2002).
  67. R. Karmakar and A. Samanta, J. Phys. Chem. A 107, 7340 (2003).
  68. D. Chakravarty, P. Harza, A. Chakravarty, D. Seth, and N. Sarkar, Chem. Phys. Lett. 381, 697 (2003).
  69. S. Arzhantsev, N. Ito, M. Heitz, and M. Maroncelli, Chem. Phys. Lett. 381, 278 (2003).
  70. J. A. Ingram, R. S. Moog, N. Ito, R. Biswas, and M. Maroncelli, J. Phys. Chem. B 107, 5926 (2003).
  71. N. Ito, S. Arzhantsev, and M. Maroncelli, Chem. Phys. Lett. 396, 83 (2004).
  72. J. D. Holbrey, W. M. Reichert, and R. D. Rogers, J. Chem. Soc. Dalton Trans. 2004, 2267.
  73. M. Castriota, T. Caruso, R. G. Agostino, E. Cazzanelli, W. A. Henderson, and S. Passerini, J. Phys. Chem. A 109, 92 (2005).
  74. I. Rey, P. Johansson, J. Lindgren, J. C. Lassegues, J. Grondin, and L. Servant, J. Phys. Chem. A 102, 3249 (1998).
  75. B. J. Loughnane, A. Scodinu, R. A. Farrer, J. T. Fourkas, and U. Mohanty, J. Chem. Phys. 111, 2686 (1999).
  76. D. McMorrow, N. Thantu, V. Kleiman, J. S. Melinger, and W. T. Lotshaw, J. Phys. Chem. A 105, 7960 (2001).
  77. D. McMorrow, W. T. Lotshaw, J. S. Melinger, and V. Kleiman, ACS Symp. Ser. 820, 14 (2002).
  78. Y. Tanimura and S. Mukamel, J. Chem. Phys. 99, 9496 (1993).
  79. S. Mukamel, Principles of Nonlinear Optical Spectroscopy (Oxford University Press, New York, 1995).
  80. Y. J. Chang and E. W. Castner, J. Phys. Chem. 98, 9712 (1994).
  81. Y. J. Chang and E. W. Castner, Jr., J. Phys. Chem. 100, 3330 (1996).
  82. N. A. Smith, S. Lin, S. R. Meech, and K. Yoshihara, J. Phys. Chem. A 101, 3641 (1997).
  83. N. A. Smith, S. Lin, S. R. Meech, H. Shirota, and K. Yoshihara, J. Phys. Chem. A 101, 9578 (1997).
  84. H. Shirota, K. Yoshihara, N. A. Smith, S. Lin, and S. R. Meech, Chem. Phys. Lett. 281, 27 (1997).
  85. N. A. Smith and S. R. Meech, J. Phys. Chem. A 104, 4223 (2000).
  86. N. T. Hunt and S. R. Meech, J. Chem. Phys. 120, 10828 (2004).
  87. S. Palese, J. T. Buontempo, L. Schlling, W. T. Lotshaw, Y. Tamimura, S. Mukamel, and R. J. Dwayne Miller, J. Phys. Chem. 98, 12466 (1994).
  88. S. Palese, L. Schilling, R. J. D. Miller, P. R. Staver, and W. T. Lotshaw, J. Phys. Chem. 98, 6308 (1994).
  89. M. Cho, M. Du, N. F. Scherer, G. R. Fleming, and S. Mukamel, J. Chem. Phys. 99, 2410 (1993).
  90. P. Bartolini, M. Ricci, R. Trroe, R. Righini, and I. Santa, J. Chem. Phys. 110, 8653 (1999).
  91. H. Shirota, J. Chem. Phys. 122, 044514 (2005).
  92. P. A. Madden and T. I. Cox, Mol. Phys. 43, 287 (1981).
  93. P.A. Madden, in Ultrafast Phenomena IV, edited by A. H. Auston and K. B. Eisenthal (Springer, Berlin, 1984), Vol. 38, p. 244.
  94. L. C. Geiger and B. M. Ladanyi, J. Chem. Phys. 89, 6588 (1988).
  95. L. C. Geiger and B. M. Ladanyi, Chem. Phys. Lett. 159, 413 (1989).
  96. S. Ryu and R. M. Stratt, J. Phys. Chem. B 108, 6782 (2004).
  97. P. K. Chowdhury, M. Halder, L. Sanders, T. Calhoun, J. L. Anderson, D. W. Armstrong, X. Song, and J. W. Petrich, J. Phys. Chem. B 108, 10245 (2004).
  98. M.N. Kobrak and N. Sandalow, in Molten Salts XIV, edited by R. A. Mantz (The Electrochemical Society, Pennington, NJ, 2005).
  99. T. I. Morrow and E. J. Maginn, J. Phys. Chem. B 106, 12807 (2002).
  100. J. de Andrade, E. S. Boes, and H. Stassen, J. Phys. Chem. B 106, 13344 (2002).
  101. C. G. Hanke, S. L. Price, and R. M. Lynden-Bell, Mol. Phys. 99, 801 (2001).
  102. T. Y. Yan, C. J. Burnham, M. G. Del Popolo, and G. A. Voth, J. Phys. Chem. B 108, 11877 (2004).
  103. M. G. Del Popolo and G. A. Voth, J. Phys. Chem. B 108, 1744 (2004).
  104. C. J. Margulis, H. A. Stern, and B. J. Berne, J. Phys. Chem. B 106, 12017 (2002).
  105. V. Znamenskiy and M. N. Kobrak, J. Phys. Chem. B 108, 1072 (2004).
  106. C. G. Hanke, A. Johansson, J. B. Harper, and R. M. Lynden-Bell, Chem. Phys. Lett. 374, 85 (2003).
  107. C. G. Hanke and R. M. Lynden-Bell, J. Phys. Chem. B 107, 10873 (2003).
  108. J. B. Harper and R. M. Lynden-Bell, Mol. Phys. 102, 85 (2004).
  109. Y. Shim, J. S. Duan, M. Y. Choi, and H. J. Kim, J. Chem. Phys. 119, 6411 (2003).

CITING ARTICLES
For access to citing articles, you need to log in.
For access to citing articles, you need to Log in.


Copyright © American Institute of Physics