Composition dependent stokes shift dynamics in binary mixtures of 1-butyl-3-methylimidazolium tetrafluoroborate with water and acetonitrile: Quantitative comparison between theory and complete measurements

Journal of Physical Chemistry B

Volumn 118, Issue 5, 2014, Pages 1327-1339

  Daschakraborty, Snehasis ^a   Biswas, Ranjit ^a  

^a S N BOSE NATIONAL CENTRE FOR BASIC SCIENCES   (India)

Author keywords

[No Author keywords available]

Indexed keywords

1-BUTYL-3-METHYLIMIDAZOLIUM TETRAFLUOROBORATE; COMPOSITION DEPENDENCE; DYNAMIC STOKES SHIFT; EXPERIMENTAL FREQUENCIES; INTERMOLECULAR MODES; NONLINEAR DEPENDENCE; QUANTITATIVE COMPARISON; TIME-CORRELATED SINGLE PHOTON COUNTING TECHNIQUES;

ACETONITRILE; IONIC LIQUIDS; SENSITIVITY ANALYSIS; SOLVATION;

BINARY MIXTURES;

EID: 84893830140     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp4093628     Document Type: Article

References (81)

1. Hynes, J. T. Chemical Reaction Dynamics in Solution Annu. Rev. Phys. Chem. 1985, 36, 573-597
2. Truhlar, D. G.; Hase, W. L.; Hynes, J. T. Current Status of Transition-State Theory J. Phys. Chem. 1983, 87, 2664-2682
3. Grote, R. F.; Hynes, J. T. The Stable States Picture of Chemical Reactions. II. Rate Constants for Condensed and Gas Phase Reaction Models J. Chem. Phys. 1980, 73, 2715
4. Bagchi, B.; Biswas, R. Polar and Nonpolar Solvation Dynamics, Ion Diffusion, and Vibrational Relaxation: Role of Biphasic Solvent Response in Chemical Dynamics Adv. Chem. Phys. 1999, 109, 207-433
5. Bagchi, B. Dynamics of Solvation and Charge Transfer Reactions in Dipolar Liquids Annu. Rev. Phys. Chem. 1989, 40, 115-141
6. Biswas, R.; Bagchi, B. Solvation Dynamics in Nonassociated Polar Solvents J. Phys. Chem. A 1999, 103, 2495-2500
7. Bagchi, B.; Chandra, A. Polarization Relaxation, Dielectric Dispersion, and Solvation Dynamics in Dense Dipolar Liquid J. Chem. Phys. 1989, 90, 7338-7345
8. Bagchi, B.; Jana, B. Solvation Dynamics in Dipolar Liquids Chem. Soc. Rev. 2010, 39, 1936-1954
9. Horng, M. L.; Gardecki, J. A.; Papazyan, A.; Maroncelli, M. Subpicosecond Measurements of Polar Solvation Dynamics: Coumarin 153 Revisited J. Phys. Chem. 1995, 99, 17311-17337
10. Richert, R.; Stickel, F.; Fee, R. S.; Maroncelli, M. Solvation Dynamics and the Dielectric Response in a Glass-Forming Solvent: From Picoseconds to Seconds Chem. Phys. Lett. 1994, 229, 302-308
11. Maroncelli, M.; Fleming, G. R. Picosecond Solvation Dynamics of Coumarin 153: The Importance of Molecular Aspects of Solvation J. Chem. Phys. 1987, 86, 6221-6239
12. Ito, N.; Duvvuri, K.; Matyushov, D. V.; Richert, R. Solvent Response and Dielectric Relaxation in Supercooled Butyronitrile J. Chem. Phys. 2006, 125, 024504-1-024504-8
13. Chandra, A.; Wei, D.; Patey, G. N. Dielectric Relaxation of Dipolar Liquids J. Chem. Phys. 1993, 99, 2068-2073
14. Kashyap, H. K.; Biswas, R. Dipolar Solvation Dynamics in Room Temperature Ionic Liquids: An Effective Medium Calculation Using Dielectric Relaxation Data J. Phys. Chem. B 2008, 112, 12431-12438
15. Kashyap, H. K.; Biswas, R. Solvation Dynamics of Dipolar Probes in Dipolar Room Temperature Ionic Liquids: Separation of Ion-Dipole and Dipole-Dipole Interaction Contributions J. Phys. Chem. B 2010, 114, 254-268
16. Kashyap, H. K.; Biswas, R. Solvation Dynamics in Imidazolium and Phosphonium Ionic Liquids: Effects of Solute Motion Indian J. Chem. 2010, 49A, 685-694
17. Kashyap, H. K.; Biswas, R. Stokes' Shift Dynamics in Imidazolium Ionic Liquids: Temperature Dependence J. Phys. Chem. B 2010, 114, 16811-16823
18. Daschakraborty, S.; Biswas, R. Stokes' Shift Dynamics in (Ionic Liquid + Polar Solvent) Binary Mixtures: Composition Dependence J. Phys. Chem. B 2011, 115, 4011-4024
19. Daschakraborty, S.; Biswas, R. Stokes' Shift Dynamics in Alkylimidazolium Aluminate Ionic Liquids: Domination of Solute-IL Dipole-Dipole Interaction Chem. Phys. Lett. 2011, 510, 202-207
20. Daschakraborty, S.; Biswas, R. Stokes Shift Dynamics of [Na][TOTO]-A New Class of Ionic Liquids: A Comparative Study with More Common Imidazolium Analogs Chem. Phys. Lett. 2012, 545, 54-59
21. Daschakraborty, S.; Biswas, R. Ultrafast Solvation Response in Room Temperature Ionic Liquids: Possible Origin, and Importance of the Collective and the Nearest Neighbour Solvent Modes J. Chem. Phys. 2012, 137, 114501-1-114501-11
22. Daschakraborty, S.; Pal, T.; Biswas, R. Stokes shift Dynamics of Ionic Liquids: Solute Probe Dependence, and Effects of Self-Motion, Dielectric Relaxation Frequency Window and Collective Intermolecular Solvent Modes J. Chem. Phys. 2013, 139, 164503-1-164503-12
23. Zhang, X. -X.; Liang, M.; Hunger, J.; Buchner, R.; Maroncelli, M. Dielectric Relaxation and Solvation Dynamics in a Prototypical Ionic Liquid + Dipolar Protic Liquid Mixture: 1-Butyl-3-Methylimidazolium Tetrafluoroborate + Water J. Phys. Chem. B 2013, 117, 15356-15368
24. Halder, M.; Headley, L. S.; Mukherjee, P.; Song, X.; Petrich, J. W. Experimental and Theoretical Investigations of Solvation Dynamics of Ionic Fluids: Appropriateness of Dielectric Theory and the Role of DC Conductivity J. Phys. Chem. A 2006, 110, 8623-8626
25. Arzhantsev, S.; Jin, H.; Baker, G. A.; Maroncelli, M. Measurements of the Complete Solvation Response in Ionic Liquids J. Phys. Chem. B 2007, 111, 4978-4989
26. Song, X. Solvation Dynamics in Ionic Fluids: An Extended Debye-Hückel Dielectric Continuum Model J. Chem. Phys. 2009, 131, 044503-1-044503-8
27. Maroncelli, M.; Zhang, X.-X.; Liang, M.; Roy, D.; Ernsting, N. P. Measurements of the Complete Solvation Response of Coumarin 153 in Ionic Liquids and the Accuracy of Simple Dielectric Continuum Predictions Faraday Discuss. 2012, 154, 409-424
28. Zhang, X.-X.; Liang, M.; Ernsting, N. P.; Maroncelli, M. Complete Solvation Response of Coumarin 153 in Ionic Liquids J. Phys. Chem. B 2013, 117, 4291-4304
29. Zhang, X.-X.; Schroder, C.; Ernsting, N. P. Solvation and Dielectric Response in Ionic Liquids-Conductivity Extension of the Continuum Model J. Chem. Phys. 2013, 138, 111102-1-111102-3
30. Zhang, X.-X.; Liang, M.; Ernsting, N. P.; Maroncelli, M. Conductivity and Solvation Dynamics in Ionic Liquids J. Phys. Chem. Lett. 2013, 4, 1205-1210
31. Shim, Y.; Kim, H. J. Dielectric Relaxation, Ion Conductivity, Solvent Rotation, and Solvation Dynamics in a Room-Temperature Ionic Liquid J. Phys. Chem. B 2008, 112, 11028-11038
32. Shim, Y.; Kim, H. J. Dielectric Relaxation and Solvation Dynamics in a Room-Temperature Ionic Liquid: Temperature Dependence J. Phys. Chem. B 2013, 117, 11743-11752
33. Samanta, A. Solvation dynamics in ionic liquids: What We Have Learned From the Dynamic Fluorescence Stokes Shift Studies J. Phys. Chem. Lett. 2010, 1, 1557-1562
34. Samanta, A. Dynamic Stokes Shift and Excitation Wavelength Dependent Fluorescence of Dipolar Molecules in Room Temperature Ionic Liquids J. Phys. Chem. B 2006, 110, 13704-13716
35. Das, S. K.; Sahu, P. K.; Sarkar, M. Diffusion-Viscosity Decoupling in Solute Rotation and Solvent Relaxation of Coumarin153 in Ionic Liquids Containing Fluoroalkylphosphate (FAP) Anion: A Thermophysical and Photophysical Study J. Phys. Chem. B 2013, 117, 636-647
36. Das, S. K.; Sarkar, M. Studies on the Solvation Dynamics of Coumarin 153 in 1-Ethyl-3-Methylimidazolium Alkylsulfate Ionic Liquids: Dependence on Alkyl Chain Length ChemPhysChem 2012, 13, 2761-2768
37. Das, S. K.; Sahu, P. K.; Sarkar, M. Probing the Microscopic Aspects of 1-Butyl-3-Methylimidazolium Trifluoroacetate Ionic Liquid and Its Mixture with Water and Methanol: A Photophysical and Theoretical (DFT) Study J. Fluoresc. 2013, 23, 1217-1227
38. Terranova, Z. L.; Corcelli, S. A. On the Mechanism of Solvation Dynamics in Imidazolium-Based Ionic Liquids J. Phys. Chem. B 2013, 117, 15659-15666
39. 6]-Water Mixtures Chem. Phys. Lett. 2004, 397, 469-474
40. Chakrabarty, D.; Chakraborty, A.; Seth, D.; Sarkar, N. Effect of Water, Methanol, and Acetonitrile on Solvent Relaxation and Rotational Relaxation of Coumarin 153 in Neat 1-Hexyl-3-methylimidazolium Hexafluorophosphate J. Phys. Chem. A 2005, 109, 1764-1769
41. 4]) with Alcohols and Water by Solvent and Rotational Relaxation J. Phys. Chem. B 2010, 114, 2779-2789
42. Baker, S. N.; Baker, G. A.; Munson, C. A.; Chen, F.; Bukwoski, E. J.; Cartwright, A. N.; Bright, F. V. Effects of Solubilized Water on the Relaxation Dynamics Surrounding 6-Propionyl-2-(N,N -dimethylamino)naphthalene Dissolved in 1-Butyl-3-methylimidazolium Hexafluorophosphate at 298 K Ind. Eng. Chem. Res. 2003, 42, 6457-6463
43. Pramanik, R.; Rao, V. G.; Sarkar, S.; Ghatak, C.; Setua, P.; Sarkar, N. Effects of Solubilized Water on the Relaxation Dynamics Surrounding 6-Propionyl-2-(N,N -dimethylamino)naphthalene Dissolved in 1-Butyl-3- methylimidazolium Hexafluorophosphate at 298 K J. Phys. Chem. B 2009, 113, 8626-8634
44. Annapureddy, H. V. R.; Hu, Z.; Xia, J.; Margulis, C. J. How Does Water Affect the Dynamics of the Room-Temperature Ionic Liquid 1-Hexyl-3- methylimidazolium Hexafluorophosphate and the Fluorescence Spectroscopy of Coumarin-153 When Dissolved in It? J. Phys. Chem. B 2008, 112, 1770-1776
45. Liang, M.; Zhang, X.-X.; Kaintz, A.; Ernsting, N. P.; Maroncelli, M. Solvation Dynamics in a Prototypical Ionic Liquid + Dipolar Aprotic Liquid Mixture: 1-Butyl-3-Methylimidazolium Tetrafluoroborate + Acetonitrile J. Phys. Chem. B 2013, 10.1021/jp412086t
46. Stoppa, A.; Hunger, J.; Hefter, G.; Buchner, R. Structure and Dynamics of 1-N-Alkyl-3-N-Methylimidazolium Tetrafluoroborate + Acetonitrile Mixtures J. Phys. Chem. B 2012, 116, 7509-7521
47. Saha, S.; Mandal, P. K.; Samanta, A. Solvation Dynamics of Nile Red in a Room Temperature Ionic Liquid Using Streak Camera Phys. Chem. Chem. Phys. 2004, 6, 3106-3110
48. Wang, Y.; Voth, G. A. Unique Spatial Heterogeneity in Ionic Liquids J. Am. Chem. Soc. 2005, 127, 12192-12193
49. Triolo, A.; Russina, O.; Fazio, B.; Triolo, R.; Di Cola, E. Morphology of 1-Alkyl-3-Methylimidazolium Hexafluorophosphate Room Temperature Ionic Liquids Chem. Phys. Lett. 2008, 457, 362-365
50. Mandal, P. K.; Sarkar, M.; Samanta, A. Excitation-Wavelength-Dependent Fluorescence Behavior of Some Dipolar Molecules in Room-Temperature Ionic Liquids J. Phys. Chem. A 2004, 108, 9048-9053
51. Jin, H.; Li, X.; Maroncelli, M. Heterogeneous Solute Dynamics in Room Temperature Ionic Liquids J. Phys. Chem. B 2007, 111, 13473-13478
52. Adhikari, A.; Sahu, A. K.; Dey, S.; Ghose, S.; Mandal, U.; Bhattacharyya, K. Femtosecond Solvation Dynamics in a Neat Ionic Liquid and Ionic Liquid Microemulsion: Excitation Wavelength Dependence J. Phys. Chem. B 2007, 111, 12809
53. Hu, Z.; Margulis, C. J. Heterogeneity in a Room-Temperature Ionic Liquid: Persistent Local Environments and the Red-Edge Effect Proc. Natl. Acad. Sci. U.S.A. 2006, 103, 831
54. Castner, E. W., Jr.; Margulis, C. J.; Maroncelli, M.; Wishart, J. F. Ionic Liquids: Structure and Photochemical Reactions Annu. Rev. Phys. Chem. 2011, 62, 85-105
55. Roy, S.; Bagchi, B. Solvation Dynamics in Liquid Water. A Novel Interplay Between Librational and Diffusive modes J. Chem. Phys. 1993, 99, 9938-9943
56. Roy, S.; Bagchi, B. Ultrafast Underdamped Solvation: Agreement Between Computer Simulation and Various Theories of Solvation Dynamics J. Chem. Phys. 1993, 99, 1310-1319
57. Biswas, R.; Bagchi, B. Self-Consistent Microscopic Treatment of the Effects of Self-Motion of the Probe on Ionic and Dipolar Solvation Dynamics J. Phys. Chem. 1996, 100, 4261-4268
58. Biswas, R.; Bagchi, B. Solvation Dynamics in Slow, Viscous Liquids: Application to Amides J. Phys. Chem. 1996, 100, 1238-1245
59. Gray, C. G.; Gubbins, K. E. Theory of Molecular Fluids; Clarendon: Oxford, U.K., 1984; Vol. I.
60. Hansen, J. P.; McDonald, I. R. Theory of Simple Liquids; Academic Press: London, 1986.
61. Labowitz, J. L. Exact Solution of Generalized Percus-Yevick Equation for a Mixture of Hard Spheres Phys. Rev. 1964, 133, A895-A899
62. Attard, P. Asymptotic Analysis of Primitive Model Electrolytes and the Electrical Double Layer Phys. Rev. E 1993, 48, 3604-3621
63. Chandra, A.; Bagchi, B. Ion Conductance in Electrolyte Solutions J. Chem. Phys. 1999, 110, 10024-10034
64. Kindt, J. T.; Schmuttenmaer, C. A. Far-Infrared Dielectric Properties of Polar Liquids Probed by Femtosecond Terahertz Pulse Spectroscopy J. Phys. Chem. 1996, 100, 10373-10379
65. Kemp, D. D.; Gordon, M. S. An Interpretation of the Enhancement of the Water Dipole Moment Due to the Presence of Other Water Molecules J. Phys. Chem. A 2008, 112, 4885-4894
66. Gubskaya, A. V.; Kushalik, P. J. The Total Molecular Dipole Moment for Liquid Water J. Chem. Phys. 2002, 117, 5290-5302
67. Jellema, R.; Bulthuis, J.; van der Zwan, G. Dielectric Relaxation of Acetonitrile-Water Mixtures J. Mol. Liq. 1997, 73-74, 179-193
68. Wang, J.; Tian, Y.; Zhao, Y.; Zhuo, K. A Volumetric and Viscosity Study for the Mixtures of 1-n-Butyl-3-methylimidazolium Tetrafluoroborate Ionic Liquid with Acetonitrile, Dichloromethane, 2-Butanone and N, N-Dimethylformamide Green Chem. 2003, 5, 618-622
69. Chapman, C. F.; Maroncelli, M. Fluorescence Studies of Solvation and Solvation Dynamics in Ionic Solutions J. Phys. Chem. 1991, 95, 9095-9114
70. Nakamura, K.; Shikata, T. Systematic Dielectric and NMR Study of the Ionic Liquid 1-Alkyl-3-Methyl Imidazolium ChemPhysChem 2010, 11, 285-294
71. Soriano, A. N.; Doma, B. T.; Li, M.-H. Measurements of the density and refractive index for 1- n -Butyl-3-Methylimidazolium-based Ionic Liquids J. Chem. Thermodyn. 2009, 41, 301-307
72. Ohba, T.; Ikawa, S. Far-infrared Optical Constants of Liquid Acetonitrile at 238 to 343 K as Measured with a Synchrotron Radiation Source Mol. Phys. 1991, 73, 985-997
73. Hunger, J.; Stoppa, A.; Schrodle, S.; Hefter, G.; Buchner, R. Temperature Dependence of the Dielectric Properties and Dynamics of Ionic Liquids ChemPhysChem 2009, 10, 723-733
74. Pal, T.; Biswas, R. Rank-dependent Orientational Relaxation in an Ionic Liquid: An All-Atom Simulation Study Theor. Chem. Acc. 2013, 132, 1348-1-1348-12
75. Guchhait, B.; Gazi, H. A. R.; Kashyap, H. K.; Biswas, R. Fluorescence Spectroscopic Studies of (Acetamide + Sodium/Potassium Thiocyanates) Molten Mixtures: Composition and Temperature Dependence J. Phys. Chem. B 2010, 114, 5066-5081
76. Guchhait, B.; Daschakraborty, S.; Biswas, R. Medium Decoupling of Dynamics at Temperatures ∼100 K Above Glass Transition Temperature: A Case Study with (Acetamide + Lithium Bromide/Nitrate) Melts J. Chem. Phys. 2012, 136, 174503-1-174503-16
77. Pal, T.; Biswas, R. Heterogeneity and Viscosity Decoupling in (Acetamide + Electrolyte) Molten Mixtures: A Model Simulation Study Chem. Phys. Lett. 2011, 517, 180-185
78. Das, A.; Das, S.; Biswas, R. Fast Fluctuations in Deep Eutectic Melts: Multi-probe Fluorescence Measurements and All-Atom Molecular Dynamics Simulation Study Chem. Phys. Lett. 2013, 581, 47-51
79. Sturlaugson, A. L.; Fruchey, K. S.; Fayer, M. D. Orientational Dynamics of Room Temperature Ionic Liquid/ Water Mixtures: Water-induced Structure J. Phys. Chem. B 2012, 116, 1777-1787
80. 2O Mixtures J. Phys. Chem. B 2012, 116, 13765-13773
81. Daschakraborty, S.; Biswas, R. Dielectric Relaxation in Ionic Liquids: Role of Ion-Ion and Ion-Dipole Interactions, and Effects of Heterogeneity J. Chem. Phys. 2014, 140, 014504-1-014504-12