Free-energy and structural analysis of ion solvation and contact ion-pair formation of Li+ with BF4- and PF 6- in water and carbonate solvents

Journal of Physical Chemistry B

Volumn 116, Issue 22, 2012, Pages 6476-6487

  Takeuchi, Munetaka ^a   Matubayasi, Nobuyuki ^b,c   Kameda, Yasuo ^d   Minofar, Babak ^a   Ishiguro, Shin Ichi ^a   Umebayashi, Yasuhiro ^a,e  

^a KYUSHU UNIVERSITY   (Japan)

^b KYOTO UNIVERSITY   (Japan)

^c JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

^d YAMAGATA UNIVERSITY   (Japan)

^e NIIGATA UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

FREE ENERGY; IONS; LITHIUM COMPOUNDS; SOLVATION;

CARBONATE SOLVENTS; CARBONYL OXYGEN ATOMS; CONTACT ION PAIRS; COORDINATION STRUCTURES; DIMETHYL CARBONATE; ENERGY REPRESENTATIONS; IN-VACUUM; ION SOLVATION; LITHIUM IONS; MD SIMULATION; MICROSCOPIC ANALYSIS; MOLECULAR LEVELS; MONODENTATE COORDINATION; MONODENTATE STRUCTURE; MONODENTATES; MULTIDENTATE; PROPYLENE CARBONATE; RELATIVE STABILITIES; SOLUTE-SOLVENT INTERACTION; SOLVENT MOLECULES; VACANT SITES;

SOLVENTS;

EID: 84861901116     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp3011487     Document Type: Article

References (74)

1. Ohtaki, H.; Radnai, T. Chem. Rev. 1993, 93, 1157
2. Ohtaki, H. Monatsh. Chem. 2001, 132, 1237
3. Ohtaki, H.; Ishiguro, S. Complexation in Nonaqueous Solutions in Chemistry of Nonaqueous Solutions Current Progress; Mamantov, G.; Propov, A. I., Ed., VCH Publisher Inc.: Weinheim, Germany, 1994.
4. Olsher, U.; Izatt, R. M.; Bradshaw, J. S.; Dalley., N. K. Chem. Rev. 1991, 91, 137
5. Marcus, Y. Ion Solvation: John Wiley & Sons Ltd: West Sussex, U.K., 1985.
6. Smirnov, P. R.; Trostin, V. N. Russ. J. Gen. Chem. 2006, 76, 187
7. Chong, S.; Hirata, F. J. Chem. Phys. 1999, 111, 3654
8. Xu, K. Chem. Rev. 2004, 104, 4303
9. Tarascon, J.-M.; Armand, M. Nature 2001, 414, 359
10. Bohets, H.; van der Veken J. Phys. Chem. Chem. Phys. 1999, 1, 1817
11. Soetens, J.-C.; Millot, C.; Maigret, B.; Bako, I. Mol. Liq. 2001, 92, 201
12. Papciak, R.; Mallory, V. Acute Toxic. 1990, 1, 15
13. Yamaguchi, T.; Hayakawa, M.; Matsuoka, T.; Koda, S. J. Phys. Chem. B 2009, 113, 11988
14. Yamaguchi, T.; Yamada, Y.; Matsuoka, T.; Koda, S.; Yasaka, Y.; Matubayasi, N. J. Phys. Chem. B 2011, 115, 12558
15. Ue, M. J. Electrochem. Soc. 1994, 141, 3336
16. Ue, M.; Mori, S. J. Electrochem. Soc. 1995, 142, 2577
17. Hyodo, S.; Okabayashi, K. Electrochim. Acta 1989, 34, 1551
18. Hyodo, S.; Okabayashi, K. Electrochim. Acta 1989, 34, 1557
19. Battisti, D.; Nazri, G. A.; Klassen, B.; Aroca, R. J. Phys. Chem. 1993, 97, 5826
20. Klassen, B.; Aroca, R.; Nazri, G. A. J. Phys. Chem. 1996, 100, 9334
21. Cazzanelli, E.; Mustarelli, P.; Benevelli, F.; Appetecchi, G. B.; Croce, F. Solid State Ionics 1996, 86-88, 379
22. Cazzanelli, E.; Croce, F.; Appetecchi, G. B.; Benevelli, F.; Mustarelli, P. J. Chem. Phys. 1997, 107, 5740
23. Barthel, J.; Buchner, R.; Wismeth, E. J. Solution Chem. 2000, 29, 937
24. Brooksby, P. A.; Fawcett, W. R. Spectrochim. Acta A 2006, 64, 372
25. Morita, M.; Asai, Y.; Yoshimoto, N.; Ishikawa, M. J. Chem. Soc. Faraday Trans. 1998, 94, 3451
26. Aroca, R.; Nazri, M.; Nazri, G. A.; Camargo, A. J.; Trsic, M. J. Solution Chem. 2000, 29, 1047
27. Doucey, L.; Revault, M.; Lautié, A.; Chaussé, A.; Messina, R. Electrochim. Acta 1999, 44, 2371
28. Burba, C. M.; Frech, R. J. Phys. Chem. B 2005, 109, 15161
29. Hayamizu, K.; Aihara, Y.; Arai, S.; Martinez, C. G. J. Phys. Chem. B 1999, 103, 519
30. Aihara, Y.; Sugimoto, K.; Price, W. S.; Hayamizu, K. J. Chem. Phys. 2000, 113, 1981
31. Kondo, K.; Sano, M.; Hiwara, A.; Omi, T.; Fujita, M.; Kuwae, A.; Iida, M.; Mogi, K.; Yokoyama, H. J. Phys. Chem. B 2000, 104, 5040
32. Tsunekawa, H.; Narumi, A.; Sano, M.; Hiwara, A.; Fujita, M.; Yokoyama, H. J. Phys. Chem. B 2003, 107, 10962
33. Kameda, Y.; Umebayashi, Y.; Takeuchi, M.; Wahab, M. A.; Fukuda, S.; Ishiguro, S.; Sasaki, M.; Amo, Y.; Usuki, T. J. Phys. Chem. B 2007, 111, 6104
34. Soetens, J.-C.; Millot, C.; Maigret, B. J. Phys. Chem. A 1998, 102, 1055
35. Tasaki, K. J. Electrochem. Soc. 2002, 149, A419
36. áquist, J. J. Phys. Chem. 1990, 94, 8021
37. Leung, K.; Rempe, S. B.; Anatole von Lilienfeld, O. J. Chem. Phys. 2009, 130, 204507
38. Borodine, O.; Smith, G. D. J. Phys. Chem. B 2009, 113, 1763
39. Takeuchi, M.; Kameda, Y.; Umebayashi, Y.; Ogawa, S.; Sonoda, T.; Ishiguro, S.; Fujita, M.; Sano, M. J. Mol. Liq. 2009, 148, 99
40. Borodine, O.; Smith, G. D.; Jeffe, R. L. J. Comput. Chem. 2001, 22, 641
41. Mennuci, B.; Cancés, E.; Tomasi, J. J. Phys. Chem. B 1997, 101, 10506
42. Tomasi, J.; Persico, M. Chem. Rev. 1994, 94, 2027
43. Allen, M. P.; D. J. Tildesley, D. J. Computer Simulation of Liquids: Oxford University Press: Oxford, U.K., 1987.
44. Matubayasi, N.; Nakahara, M. J. Chem. Phys. 2000, 113, 6070
45. Matubayasi, N.; Nakahara, M. J. Chem. Phys. 2002, 117, 3605
46. 2003, 118, 2446. (erratum).
47. Matubayasi, N.; Nakahara, M. J. Chem. Phys. 2003, 119, 9686
48. Karino, Y.; Fedorov, M. V.; Matubayasi, N. J. Chem. Phys. Lett. 2010, 496, 351
49. Matubayasi, N.; Liang, K. K.; Nakahara, M. J. Chem. Phys. 2006, 124, 154908
50. Matubayasi, N.; Shinoda, W.; Nakahara, M. J. Chem. Phys. 2008, 128, 195107
51. Takahashi, H.; Matubayasi, N.; Nakahara, M.; Nitta, T. J. Chem. Phys. 2004, 121, 3989
52. Rychaert, J. P. J. Comput. Phys. 1977, 23, 327
53. Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P. J. Phys. Chem. 1996, 100, 1206
54. Gear, C. W. Math. Comp. 1967, 21, 146
55. Marcus, Y. The Properties of Solvents: Wiley Series in Solutions Chemistry: John Wiley & Sons Ltd: West Sussex, U.K., 1998.
56. Hummer, G.; Pratt, L. R.; Garcia, A. E. J. Phys. Chem. 1996, 100, 1206
57. Materials Explorer; Fujitsu Limited: Tokyo, Japan, 2005.
58. Marcus, Y. Biophys. Chem. 1994, 51, 111
59. Schmid, R.; Miah, A. M.; Sapunov, V. N. Phys. Chem. Chem. Phys. 2000, 2, 97
60. Tissadier, M. D.; Cowen, K. A.; Feng, W. Y.; Gundlach, E.; Cohen, M. H.; Earhart, A. D.; Coe, J. V. J. Phys. Chem. A 1998, 102, 7787
61. Jensen, K. P.; Jorgensen, W. L. J. Chem. Theory Comput. 2006, 2, 1499
62. Joung, I. S.; Cheatham, T. E., III. J. Phys. Chem. 2008, 112, 9020
63. Rempe, S. B.; Pratt, K. R.; Hummer, G.; Kress, J. D.; Martin, R. L.; Redondo, A. J. Am. Chem. Soc. 2000, 122, 966
64. Marcus, Y. Pure Appl. Chem. 1983, 55, 977
65. Takahashi, H.; Kawashima, Y.; Nitta, T.; Matubayasi, N. J. Chem. Phys. 2005, 123, 124504
66. Takahashi, H.; Takei, S.; Hori, T.; Nitta, T. J. Mol. Struct. (THEOCHEM) 2003, 632, 185
67. Hofmeister, F. Arch. Exp. Pathol. Pharmakol. (Leipzig) 1888, 24, 247
68. Kunz, W.; Henle, J.; Ninham, B. W. Curr. Opin. Colloid Interface Sci. 2004, 9, 19
69. Frank, H. S.; Wen, W. Y. Discuss. Faraday Soc. 1957, 44, 133
70. Samoilov, O. Y. Discuss. Faraday Soc. 1957, 44, 141
71. Doucey, L.; Revault, M.; Lautié, A.; Chaussé., A.; Messina, R. Electrochim. Acta 1999, 44, 2371
72. Shannon, R. D. Acta Crystallogr. 1976, A32, 751
73. Gutmann, V. Coord. Chem. Rev. 1967, 2, 239
74. Reichardt, C. Chem. Rev. 1994, 94, 2319