A thermodynamic analysis of solvation in dipolar liquids

Journal of Chemical Physics

Volumn 105, Issue 11, 1996, Pages 4729-4741

  Matyushov, Dmitry V ^a,b   Schmid, Roland ^a  

^a VIENNA UNIVERSITY OF TECHNOLOGY   (Austria)

^b Immunology and Pathology   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0003530151     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.472333     Document Type: Article

References (129)

1. L. Onsager, J. Chem. Phys. 58, 1486 (1936).
2. M. W. Wong, K. B. Wiberg, and M. J. Frisch, J. Am. Chem. Soc. 114, 1645 (1992).
3. C. J. Cramer and D. G. Truhlar, in Quantitative Treatments of Solute/ Solvent Interactions, edited by P. Politzer and J. S. Murray (Elsevier, Amsterdam, 1994).
4. B. Roux, H.-A. Yu, and M. Karplus, J. Phys. Chem. 94, 4683 (1990).
5. J. S. Bader and B. J. Berne, J. Chem. Phys. 104, 1293 (1996).
6. D. Y. C. Chan, D. J. Mitchel, and B. W. Ninham, J. Chem. Phys. 70, 2946 (1979).
7. R. A. Kucharski and D. Chandler, J. Phys. Chem. 91, 2978 (1987);
8. B. Jayaram, R. Fine, K. Sharp, and B. Honig, J. Phys. Chem. ibid. 93, 4320 (1989).
9. E. Lippert, Z. Naturforsch. Teil A 10, 541 (1955);
10. N. Malaga, Y. Kaifu, and M. Koizumi, Bull. Chem. Soc. Jpn. 28, 690 (1955);
11. N. Malaga, Y. Kaifu, and M. Koizumi, Bull. Chem. Soc. Jpn. 29, 465 (1956);
12. W. Liptay, Z. Naturforsch. Teil A 20, 1441 (1965);
13. H. Ephardt and P. Fromherz, J. Phys. Chem. 95, 6792 (1991);
14. J.-F. Létard, R. Lapouyade, and W. Rettig, J. Am. Chem. Soc. 115, 2441 (1993);
15. M. J. Foley and L. A. Singer, J. Phys. Chem. 98, 6430 (1994).
16. D. Isbister and R. J. Bearman, Mol. Phys. 28, 1297 (1974);
17. B. C. Freasier and D. Isbister, Mol. Phys. ibid. 38, 81 (1979).
18. A. L. Nichols and D. Calef, J. Chem. Phys. 89, 3783 (1988);
19. R. F. Loring, J. Phys. Chem. 94, 513 (1990);
20. N. E. Shemetulkis and R. F. Loring, J. Chem. Phys. 95, 4756 (1991).
21. G. van der Zwan and J. T. Hynes, J. Phys. Chem. 89, 4181 (1985);
22. T. Fonseca, B. M. Ladanyi, and J. T. Hynes, J. Phys. Chem. ibid. 96, 4085 (1992).
23. M. Maroncelli, J. Chem. Phys. 94, 2084 (1991).
24. G. N. Patey and J. P. Valleau, Chem. Phys. Lett. 21, 297 (1973);
25. J. Chem. Phys. 61, 534 (1974).
26. P. T. Cummings and L. Blum, J. Chem. Phys. 85, 6658 (1986).
27. G. Stell, J. C. Rasaiah, and H. Narang, Mol. Phys. 23, 393 (1972);
28. G. S. Rushbrook, G. Stell, and J. S. Høye, Mol. Phys. ibid. 26, 1199 (1973);
29. G. Stell, in Modern Theoretical Chemistry. V.5. Statistical Mechanics, edited by B. J. Berne (Plenum, New York, 1977).
30. L. Verlet and J.-J. Weis, Mol. Phys. 28, 665 (1974).
31. G. N. Patey and J. P. Valleau, J. Chem. Phys. 64, 170 (1976).
32. M. S. Wertheim, Mol. Phys. 37, 83 (1979).
33. G. N. Patey, G. M. Torrie, and J. P. Valleau, J. Chem. Phys. 71, 96 (1979);
34. V. Venkatasubramanian, K. E. Gubbins, C. G. Gray, and C. G. Joslin, Mol. Phys. 52, 1411 (1984).
35. S. Jiang and K. Pitzer, J. Chem. Phys. 102, 7632 (1995).
36. H. Reiss, H. L. Frisch, and J. L. Lebowitz, J. Chem. Phys. 31, 369 (1959);
37. H. Reiss, Advan. Chem. Phys. 9, 1 (1965).
38. T. Boublik, J. Chem. Phys. 53, 471 (1970);
39. G. A. Mansoori, N. F. Carnahan, K. E. Starling, and T. W. Leland, Jr., J. Chem. Phys. ibid. 54, 1523 (1971).
40. D. Ben-Amotz, J. Phys. Chem. 97, 2319 (1993);
41. L. E. S. Souza, A. Stamatipoulou, and D. Ben-Amotz, J. Chem. Phys. 100, 1456 (1994);
42. L. E. S. Souza and D. Ben-Amotz, J. Chem. Phys. ibid. 101, 9858 (1994).
43. J. D. Weeks, D. Chandler, and H. C. Andersen, J. Chem. Phys. 54, 5237 (1971).
44. J. A. Barker and D. Henderson, Rev. Mod. Phys. 48, 687 (1976).
45. D. V. Matyushov and R. Schmid, J. Phys. Chem. (submitted).
46. D. V. Matyushov, Chem. Phys. (in press).
47. B. Guillot and Y. Guissani, J. Chem. Phys. 99, 8075 (1993).
48. F. J. Lugue, J. M. Bofil, and M. Orozco, J. Chem. Phys. 103, 10183 (1995).
49. B. D. Bursulaya, D. A. Zichi, and H. J. Kim, J. Phys. Chem. 99, 10069 (1995);
50. P. V. Kumar and M. Maroncelli, J. Chem. Phys. 103, 3038 (1995).
51. B. Larsen, J. C. Rasaiah, and G. Stell, Mol. Phys. 33, 987 (1977).
52. L. L. Lee and D. Levesque, Mol. Phys. 26, 1351 (1973).
53. D. V. Matyushov and R. Schmid, J. Chem. Phys. 103, 2034 (1995).
54. M. S. Wertheim, J. Chem. Phys. 55, 4291 (1971).
55. J. S. Høye and G. Stell, J. Chem. Phys. 61, 562 (1974);
56. J. S. Høye and G. Stell, J. Chem. Phys. ibid. 64, 1952 (1976).
57. M. S. Wertheim, Mol. Phys. 26, 1425 (1973).
58. G. Stell, G. N. Patcy, and J. S. Høye, Adv. Chem. Phys. 18, 183 (1981).
59. G. N. Patey, Mol. Phys. 34, 427 (1977).
60. G. N. Patey, D. Levesque, and J. J.Weis, Mol. Phys. 45, 733 (1982).
61. P. H. Lee and B. M. Ladanyi, J. Chem. Phys. 87, 4093 (1987).
62. P. Madden and D. Kivelson, Adv. Chem. Phys. 56, 467 (1984).
63. E. A. Carter and J. T. Hynes, J. Chem. Phys. 94, 5961 (1991);
64. T. Fonseca and B. M. Ladanyi, J. Phys. Chem. 95, 2116 (1991).
65. M. Maroncelli and G. R. Fleming, J. Chem. Phys. 89, 5044 (1988).
66. O. A. Karim, A. D. J. Haymet, M. J. Banet, and J. D. Simon, J. Phys. Chem. 91, 3391 (1988).
67. D. V. Matyushov and B. M. Ladanyi (in preparation).
68. J. S. Høye and G. Stell, J. Chem. Phys. 73, 461 (1980);
69. J. S. Høye and G. Stell, J. Chem. Phys. 75, 5133 (1981).
70. D. V. Matyushov and R. Schmid, Mol. Phys. 84, 533 (1995).
71. A. Papazyan and M. Maroncelli, J. Chem. Phys. 102, 2888 (1995).
72. R. Richert and A. Wagener, J. Phys. Chem. 97, 3146 (1993).
73. J. T. Hupp and M. J. Weaver, Inorg. Chem. 23, 3639 (1984).
74. E. W. Grundke, D. Henderson, J. A. Barker, and P. J. Leonard, Mol. Phys. 25, 883 (1973);
75. L. L. Lee and D. Levesque, Mol. Phys. ibid. 26, 1351 (1973);
76. J. K. Lee, D. Henderson, and J. A. Barker, Mol. Phys. ibid. 29, 429 (1975).
77. S. Sung and D. Chandler, J. Chem. Phys. 10, 4989 (1972).
78. G. H. Hudson and J. C. McCoubrey, Trans. Faraday Soc. 56, 761 (1960).
79. D. Ben-Amotz and D. R. Herschbach, J. Phys. Chem. 94, 7736 (1990);
80. D. Ben-Amotz and K. G. Willis, J. Phys. Chem. ibid. 97, 7736 (1993).
81. R. Schmid and D. V. Matyushov, J. Phys. Chem. 99, 2393 (1995).
82. L. R. Pratt and D. Chandler, J. Chem. Phys. 67, 3683 (1977).
83. H.-A. Yu, B. Roux, and M. Karplus, J. Chem. Phys. 92, 5020 (1990).
84. C. G. Gray, K. E. Gubbins, and C. H. Twu, J. Chem. Phys. 69, 182 (1978);
85. K. S. Shing and K. E. Gubbins, Mol. Phys. 45, 129 (1982).
86. M. J. Kamlet, P. W. Carr, R. W. Taft, and M. H. Abraham, J. Am. Chem. Soc. 103, 6062 (1981).
87. D. V. Matyushov and R. Schmid, J. Chem. Phys. 104, 8627 (1996).
88. In calculating the solvent dependence of redox potentials, also the contribution of the cavity formation energy may not be neglected as is, however, often done in the literature.
89. J. K. Johnson, J. A. Zollweg, and K. E. Gubbins, Mol. Phys. 78, 591 (1993).
90. O. Valderrama, F. Cuardos, and A. Mulero, Chem. Phys. Lett. 166, 437 (1990).
91. L. E. S. de Souza and D. Ben-Amotz, J. Chem. Phys. 101, 9858 (1994).
92. Actually, the treatment is easily extendable to the nonspherical polarizability case according to Wertheim theory.
93. C. G. Gray and K. E. Gubbins, Theory of Molecular Fluids. Volume 1: Fundamentals (Clarendon, Oxford, 1984).
94. S. L. Carnie and G. N. Patey, Mol. Phys. 47, 1129 (1982);
95. P. G. Kuzalik and G. N. Patey, J. Chem. Phys. 65, 1105 (1988).
96. R. M. Levy, M. Belhadj, and D. B. Kitchen, J. Chem. Phys. 95, 3627 (1991).
97. H.-A. Yu and M. Karplus, J. Chem. Phys. 89, 2366 (1988).
98. Y. Marcus, Chem. Soc. Rev. 1993, 409;
99. C. Reichardt, Chem. Rev. 94, 2319 (1994).
100. C. Pangali, M. Rao, and B. J. Berne, J. Chem. Phys. 71, 2982 (1979).
101. D. A. Zichi and P. J. Rosski, J. Chem. Phys. 83, 797 (1985).
102. N. Matubayasi, J. Am. Chem. Soc. 116, 1450 (1994).
103. T. Lazaridis and M. E. Paulaitis, J. Phys. Chem. 96, 3847 (1992);
104. T. Lazaridis and M. E. Paulaitis, J. Phys. Chem. 98, 635 (1994).
105. N. Matubayasi, L. H. Reed, and R. M. Levy, J. Phys. Chem. 98, 10640 (1994);
106. I. I. Vaisman, F. K. Brown, and A. Tropsha, J. Phys. Chem. ibid. 98, 5559 (1994).
107. B. Lee, J. Chem. Phys. 83, 2421 (1985).
108. E. Grunwald and C. Steel, J. Am. Chem. Soc. 117, 5687 (1995).
109. M. Lucas, J. Phys. Chem. 80, 359 (1976).
110. A. Pohorille and L. R. Pratt, J. Am. Chem. Soc. 112, 5066 (1990);
111. L. R. Pratt and A. Pohorille, Proc. Natl. Acad. Sci. USA 89, 2995 (1992).
112. A. Ben-Nairn and Y. Marcus, J. Chem. Phys. 81, 2016 (1984).
113. M. H. Abraham, G. S. Whiting, R. Fuchs, and E. J. Chambers, J. Chem. Soc. Perkin Trans. 2, 291 (1990).
114. The same numerical difference occurs between calculated and experimental free solvation energies of the n-alcohols (see Table III).
115. H. S. Frank and M. W. Evans, J. Chem. Phys. 13, 507 (1945).
116. E. V. Goldammer and H. G. Hertz, J. Phys. Chem. 74, 3734 (1970).
117. I. I. Vaisman, F. K. Brown, and A. Tropsha, J. Phys. Chem. 98, 5559 (1994);
118. M. Re, D. Laria, R. Fernández-Prini, Chem. Phys. Lett. 250, 25 (1996).
119. A. K. Soper and J. L. Finney, Phys. Rev. Lett. 71, 4346 (1993);
120. J. Turner and A. K. Soper, J. Chem. Phys. 101, 6116 (1994);
121. A. K Soper and A. Luzar, J. Phys. Chem. 100, 1357 (1996).
122. B. Guillot, Y. Guissami, and S. Bratos, J. Chem. Phys. 95, 3643 (1991).
123. C. H. Bridgeman, A. D. Buckingham, and N. T. Skipper, Chem. Phys. Lett. 253, 209 (1996).
124. F. Garisto, P. G. Kusalik, and G. N. Patey, J. Chem. Phys. 79, 6294 (1983).
125. M. Orozco, F. J. Luque, D. Habibollahzadeh, and J. Gao, J. Chem. Phys. 102, 6145 (1995).
126. P.-Y. Morgantini and P. A. Kollman, J. Am. Chem. Soc. 117, 6057 (1995).
127. C. J. Cramer and D. G. Truhlar, J. Comput. Chem. 13, 1089 (1992).
128. M. Orozco, M. Bachs, and F. J. Luque, J. Comput. Chem. 16, 563 (1995);
129. J. Cioslowski and M. Martinov, J. Chem. Phys. 103, 4967 (1995).