Conformational equilibrium of 1,2-dichloroethane in water: Comparison of PCM and RISM-SCF methods

Journal of Physical Chemistry B

Volumn 110, Issue 32, 2006, Pages 16018-16025

  Lee, Jin Yong ^a,c   Yoshida, Norio ^a   Hirata, Fumio ^a,b  

^a INSTITUTE FOR MOLECULAR SCIENCE   (Japan)

^b GRADUATE UNIVERSITY FOR ADVANCED STUDIES   (Japan)

^c Institute for Basic Science   (South Korea)

Author keywords

[No Author keywords available]

Indexed keywords

CONFORMATIONS; ELECTRONS; ETHANE; POLARIZATION; SOLUTIONS; WATER;

CONFORMATIONAL EQUILIBRIUM; DICHLOROETHANE (DCE); ELECTRON CORRELATION EFFECT; POLARIZABLE CONTINUUM MODEL (PCM);

PHASE EQUILIBRIA;

EID: 33748541270     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0606762     Document Type: Article

References (96)

1. Soriano, A.; Silla, E.; Tuñón, I. J. Phys. Chem. B 2003, 107, 6234.
2. Wiberg, K. B.; Murcko, M. A. J. Phys. Chem. 1987, 91, 3616.
3. Mizushima, S. Structure of Molecules and Internal Rotations; Academic: New York, 1954.
4. (a) Abraham, M. H. Prog. Phys. Org. Chem. 1974, 11, 1.
5. (b) Sheppard, N. Adv. Spectrosc. 1959, 1, 288.
6. (c) Lowe, J. P. Prog. Phys. Org. Chem. 1969, 6, 1.
7. (a) Amis, E. S.; Hinton, J. F. Solvent Effects on Chemical Phenomena; Academic: New York, 1973.
8. (b) Reichardt, C. In Solvent Effects in Organic Chemistry; Verlag Chemie: Weinhein, Germany, 1979.
9. Wiberg, K. B.; Martin, E. J. J. Am. Chem. Soc. 1985, 107, 5053.
10. Wiberg, K. B. J. Am. Chem. Soc. 1986, 108, 5817.
11. Pophristic, V.; Goodman, L. Nature 2001, 411, 565.
12. (a) Gao, Y. Q.; Yang, W.; Karplus, M. Cell 2005, 123, 195.
13. (b) Krivov, S. V.; Karplus, M. Proc. Natl. Acad. Sci. U.S.A. 2004, 101, 14766.
14. (c) Vitkup, D.; Ringe, D.; Petsko, G. A.; Karplus, M. Nature Struct. Biol. 2000, 7, 34.
15. (a) Dobson, C. M. Nature 2003, 426, 884.
16. (b) Lindorff-Larsen, K.; Best, R. B.; De Pristo, M. A.; Dobson, C. M.; Vendruscolo, M. Nature 2005, 433, 129.
17. Vendruscolo, M.; Paci, E.; Dobson, C. M.; Karplus, M. Nature 2001, 409, 641.
18. Onsager, L. J. Am. Chem. Soc. 1936, 58, 1486.
19. Kirkwood, G. J. Chem. Phys. 1934, 2, 351.
20. (a) Christiansen, O.; Mikelsen, K. V. J. Chem. Phys. 1999, 110, 1365.
21. (b) Hiramatsu, H.; Hamaguchi, H. Appl. Spectrosc. 2004, 58, 355.
22. (c) Shimanouchi, T. Tables of Molecular Vibrational Frequencies', National Bureau of Standards: Washington, DC, 1972; Vol. 1.
23. (d) Hiramatsu, H.; Kato, C.; Hamaguchi, H. Chem. Phys. Lett. 2001, 347, 403.
24. Rosenberg, R. O.; Mikkilineni, R.; Berne, B. J. J. Am. Chem. Soc. 1982, 104, 7647.
25. Jorgensen, W. L. J. Chem. Phys. 1982, 77, 5757.
26. (a) Pratt, L. R.; Chandler, D. J. Chem. Phys. 1977, 67, 3683.
27. (b) Pratt, L. R.; Hsu, C. S.; Chandler, D. J. Chem. Phys. 1978, 68, 4202.
28. (c) Rebertus, D. W.; Berne, B. J.; Chandler, D. J. Chem. Phys. 1979, 70, 3395.
29. Chandler, D.; Andersen, H. C. J. Chem. Phys. 1972, 57, 1930.
30. Zichi, D. A.; Rossky, P. J. J. Chem. Phys. 1986, 84, 1712.
31. (a) Hirata, F.; Rossky, P. J. Chem. Phys. Lett. 1981, 83, 329.
32. (b) Hirata, F.; Pettitt, B. M.; Rossky, P. J. J. Chem. Phys. 1982, 77, 509.
33. (c) Hirata, F.; Pettitt, B. M.; Rossky, P. J. J. Chem. Phys. 1983, 78, 4133.
34. (a) Pettitt, B. M.; Rossky, P. J. J. Chem. Phys. 1983, 78, 7296.
35. (b) Pettitt, B. M.; Rossky, P. J. J. Chem. Phys. 1982, 77, 1452.
36. (c) Sato, H.; Hirata, F. J. Chem. Phys. 1999, 111, 8545.
37. (d) Kovalenko, A.; Hirata, F. Chem. Phys. Lett. 2001, 349, 496.
38. (e) Hirata, F.; Levy, R. M. Chem. Phys. Lett. 1987, 136, 267.
39. (f) Hirata, F.; Levy, R. M. J. Phys. Chem. 1989, 93, 479.
40. (a) Hirata, F., Ed. Molecular Theory of Solvation; Kluwer Academic Publishers: Boston, MA, 2003, and references therein.
41. (b) Ishizuka, R.; Hirata, F. Chem. Phys. Lett. 2006. In press.
42. Kaminski, G. A.; Jorgensen, W. L. J. Phys. Chem. B 1998, 102, 1787.
43. (a) Åqvist, J.; Warshel, A. Chem. Rev. 1993, 93, 2523.
44. (b) Gao, J. Acc. Chem. Res. 1996, 29, 298 and references therein.
45. Thompson, M. A. J. Am. Chem. Soc. 1995, 117, 11341.
46. (a) Ten-no, S. Chem. Phys. Lett. 1993, 211, 259.
47. (b) Ten-no, S.; Hirata, F.; Kato, S. Chem. Phys. Lett. 1993, 214, 391.
48. (c) Kawata, M.; Tenno, S.; Kato, S.; Hirata, F. Chem. Phys. Lett. 1995, 240, 199.
49. (a) Ten-no, S.; Hirata, F.; Kato, S. J. Chem. Phys. 1994, 100, 7443.
50. (b) Kawata, M.; Ten-no, S.; Kato, S.; Hirata, F. J. Am. Chem. Soc. 1995, 117, 1638.
51. Munakata, T.; Yoshida, S.; Hirata, F. Phys. Rev. E 1996, 54, 3687.
52. Sato, H.; Hirata, F.; Kato, S. J. Chem. Phys. 1996, 105, 1546.
53. Bigot, B.; Costa-Cabral, B. J.; Rivail, J. L. J. Chem. Phys. 1985, 83, 3083.
54. (a) Jorgensen, W. L. J. Am. Chem. Soc. 1981, 103, 677.
55. (b) Jorgensen, W. L.; Binning, R. C.; Bigot,-B. J. Am. Chem. Soc. 1981, 103, 4393.
56. Jorgensen, W. L. J. Chem. Phys. 1983, 87, 5304.
57. McClain, B. L.; Ben-Amotz, D. J. Phys. Chem. B 2002, 106, 7882.
58. Wong, M. W.; Frisch, M. J.; Wiberg, K. B. J. Am. Chem. Soc. 1991, 113, 4776.
59. (a) Taniguchi, Y.; Takaya, H.; Wong, P. T. T.; Whalley, E. J. Chem. Phys. 1981, 75, 4815.
60. (b) Takaya, H.; Taniguchi, Y.; Wong, P. T. T.; Whalley, E. J. Chem. Phys. 1981, 75, 4823.
61. Kent, D. R., IV; Dey, N.; Davidson, F.; Gregoire, F.; Petterson, K. A.; Goddard, W. A., III; Roberts, J. D. J. Am. Chem. Soc. 2002, 124, 9318.
62. Beutler, T. C.; van Gunsteren, W. F. J. Chem. Phys. 1994, 100, 1492.
63. Stolov, A. A.; Remizov, A. B. Spectrochim. Acta A 1995, 51, 1919.
64. Vilaseca, E. J. Chem. Phys. 1996, 104, 4243.
65. Scarsi, M.; Apostolakis, J.; Caflisch, A. J. Phys. Chem. B 1998, 102, 3637.
66. Gomez, J. A.; Tucker, A. K.; Shepherd, T. D.; Thompson, W. H. J. Phys. Chem. B 2005, 109, 17479.
67. (a) Durig, J. R.; Li, Y. S. J. Chem. Phys. 1975, 63, 4110.
68. (b) Compton, D. A. C.; Montero, S.; Murphy, W. F. J. Chem. Phys. 1980, 84, 3587.
69. (c) Verma, A. L.; Murphy, W. F.; Bernstein, H. J. J. Chem. Phys. 1974, 60, 1540.
70. (d) Manocha, A. S.; Tuazon, E. C.; Fateley, W. G. J. Phys. Chem. 1974, 78, 803.
71. (e) Harada, I.; Takeuchi, H.; Sakakibara, M.; Matsuura, H.; Schimanouchi, T. Bull. Chem. Soc. Jpn. 1977, 50, 102.
72. Abraham, R. J.; Bretschneider, E. In Internal Rotations in Molecules; Orville-Thomas, W. J., Ed.; Wiley: London, UK, 1974; Chapter 13.
73. Meléndez-Pagán, Y.; Taylor, B. E.; Ben-Amotz, D. J. Phys. Chem. B 2001, 105, 520.
74. Madurga, S.; Vilaseca, E. J. Phys. Chem. A 2004, 108, 8439.
75. Madurga, S.; Vilaseca, E. Chem. Phys. Lett. 2005, 406, 409.
76. Cappelli, C.; Corni, S.; Tomasi, J. J. Phys. Chem. A 2001, 105, 10807.
77. Wiberg, K. B.; Keith, T. A.; Frisch, M. J.; Murcko, M. J. Phys. Chem. 1995, 99, 9072.
78. Singer, J.; Chandler, D. Mol. Phys. 1985, 55, 621.
79. Frisch, M. J.; et al. Gaussian 03, Rev. C.02; Gaussian, Inc.: Wallingford, CT, 2004.
80. Cances, M. T.; Mennucci, B.; Tomasi, J. J. Chem. Phys. 1997, 107, 3032.
81. Cossi, M.; Barone, V.; Mennucci, B.; Tomasi, J. Chem. Phys. Lett. 1998, 286, 253.
82. Mennucci, B.; Tomasi, J. J. Chem. Phys. 1997, 106, 5151.
83. Mennucci, B.; Cancez, E.; Tomasi, J. J. Phys. Chem. B 1997, 101, 10506.
84. Tomasi, J.; Mennucci, B.; Cancez, E. J. Mol. Struct. (THEOCHEM) 1999, 464, 211.
85. Chipman, D. M. J. Chem. Phys. 2000, 112, 5558.
86. Cances, E.; Mennucci, B. J. Chem. Phys. 2001, 114, 4744.
87. Cossi, M.; Scalmani, G.; Rega, N.; Barone, V. J. Chem. Phys. 2002, 117, 43.
88. Barone, V.; Cossi, M.; Tomasi, J. J. Chem. Phys. 1997, 107, 3210.
89. Yamazaki, T.; Sato, H.; Hirata, F. J. Chem. Phys. 2003, 119, 6663.
90. Yoshida, N.; Kato, S. J. Chem. Phys. 2000, 113, 4974.
91. Jorgensen, W. L. J. Phys. Chem. 1986, 90, 1276.
92. Fox, T.; Kollman, P. A. J. Phys. Chem. B 1998, 102, 8070.
93. Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P. J. Am. Chem. Soc. 1987, 112, 6269.
94. (a) Oi, N.; Coetzee, J. F. J. Am. Chem. Soc. 1969, 91, 2478.
95. (b) El Bermani, M. F.; Woodward, A. J.; Jonathan, N. J. Am. Chem. Soc. 1970, 92, 6750.
96. Kato, M.; Abe, I.; Taniguchi, Y. J. Chem. Phys. 1999, 110, 11982.