Absolute single-ion solvation free energy scale in methanol determined by the lithium cluster-continuum approach

Journal of Physical Chemistry B

Volumn 117, Issue 17, 2013, Pages 5129-5135

  Pliego, Josefredo R ^a   Miguel, Elizabeth L M ^a  

^a FEDERAL UNIVERSITY OF SÃO JOÃO DEL REI   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

CONTINUUM MECHANICS; FREE ENERGY; LITHIUM; METHANOL;

CLUSTER SOLVATION; CONTINUUM MODEL; ELECTRODE POTENTIALS; LITHIUM CATIONS; METHANOL MOLECULES; PAIR APPROXIMATION; QUASI-CHEMICAL THEORY; SOLVATION FREE ENERGIES;

SOLVATION;

EID: 84877063871     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp400069r     Document Type: Article

References (58)

1. Sunoj, R. B.; Anand, M. Phys. Chem. Chem. Phys. 2012, 14, 12715-12736
2. Pliego, J. R., Jr.; Riveros, J. M. J. Mol. Catal. A: Chem. 2012, 363-364, 489-494
3. Nielsen, M.; Worgull, D.; Zweifel, T.; Gschwend, B.; Bertelsen, S.; Jorgensen, K. A. Chem. Commun. 2011, 47, 632-649
4. Ribeiro, R. F.; Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2011, 115, 14556-14562
5. Cheong, P. H.-Y.; Legault, C. Y.; Um, J. M.; Çelebi- Ölçüm, N.; Houk, K. N. Chem. Rev. 2011, 111, 5042-5137
6. Pliego, J. R., Jr. J. Phys. Chem. B 2009, 113, 505-510
7. Truhlar, D. G.; Pliego, Jr., J. R., Transition State Theory and Chemical Reaction Dynamics in Solution. In Continuum Solvation Models in Chemical Physics: From Theory to Applications; Mennucci, B.; Cammi, R., Eds.; Wiley-VCH, 2007; pp 338-365.
8. Ensing, B.; De Vivo, M.; Liu, Z. W.; Moore, P.; Klein, M. L. Acc. Chem. Res. 2006, 39, 73-81
9. Cramer, C. J.; Truhlar, D. G. Acc. Chem. Res. 2008, 41, 760-768
10. Bernales, V. S.; Marenich, A. V.; Contreras, R.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2012, 116, 9122-9129
11. Marenich, A. V.; Olson, R. M.; Kelly, C. P.; Cramer, C. J.; Truhlar, D. G. J. Chem. Theory Comput. 2007, 3, 2011-2033
12. Kelly, C. P.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2007, 111, 408-422
13. Boes, E. S.; de Andrade, J.; Stassen, H.; Goncalves, P. F. B. Chem. Phys. Lett. 2007, 436, 362-367
14. Barone, V.; Cossi, M.; Tomasi, J. J. Chem. Phys. 1997, 107, 3210-3221
15. Cossi, M.; Barone, V.; Cammi, R.; Tomasi, J. Chem. Phys. Lett. 1996, 255, 327-335
16. Pliego, J. R., Jr.; Riveros, J. M. Chem. Phys. Lett. 2002, 355, 543-546
17. Almerindo, G. I.; Tondo, D. W.; Pliego, J. R., Jr. J. Phys. Chem. A 2004, 108, 166-171
18. Tomasi, J.; Mennucci, B.; Cammi, R. Chem. Rev. 2005, 105, 2999-3093
19. Curutchet, C.; Bidon-Chanal, A.; Soteras, I.; Orozco, M.; Luque, F. J. J. Phys. Chem. B 2005, 109, 3565-3574
20. Klant, A.; Jonas, V.; Burger, T.; Lohrenz, J. C. W. J. Phys. Chem. 1998, 102, 5074-5085
21. Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Chem. Theory Comput. 2012, 9, 609-620
22. Kathmann, S. M.; Kuo, I. F. W.; Mundy, C. J.; Schenter, G. K. J. Phys. Chem. B 2011, 115, 4369-4377
23. Leung, K. J. Phys. Chem. Lett. 2010, 1, 496-499
24. Fawcett, W. R. Langmuir 2008, 24, 9868-75
25. Sokhan, V. P.; Tildesley, D. J. Mol. Phys. 1997, 92, 625-640
26. Pratt, L. R. J. Phys. Chem. 1992, 96, 25-33
27. Hunenberger, P.; Reif, M. Single-Ion Solvation: Experimental and Theoretical Approaches to Elusive Thermodynamic Quantities; RSC Publishing: Cambridge, UK, 2011.
28. Fawcett, W. R. Liquids, Solutions, and Interfaces: From Classical Macroscopic Descriptions to Modern Microscopic Details; Oxford University Press: New York, 2004.
29. Donald, W. A.; Leib, R. D.; O'Brien, J. T.; Bush, M. F.; Williams, E. R. J. Am. Chem. Soc. 2008, 130, 3371-3381
30. Marcus, Y. J. Chem. Soc., Faraday Trans. 1 1987, 83, 2985-2992
31. Tissandier, M. D.; Cowen, K. A.; Feng, W. Y.; Gundlach, E.; Cohen, M. H.; Earhart, A. D.; Coe, J. V.; Tuttle, T. R. J. Phys. Chem. A 1998, 102, 7787-7794
32. Kalidas, C.; Hefter, G.; Marcus, Y. Chem. Rev. 2000, 100, 819
33. Marcus, Y. J. Chem. Soc., Faraday Trans. 1991, 87, 2995-2999
34. Asthagiri, D.; Pratt, L. R.; Ashbaugh, H. S. J. Chem. Phys. 2003, 119, 2702-2708
35. Marcus, Y. Chem. Rev. 2007, 107, 3880-97
36. Inerowicz, H. D.; Li, W.; Persson, I. J. Chem. Soc., Faraday Trans. 1994, 90, 2223-2234
37. Gritzner, G. J. Chem. Eng. Data 2010, 55, 1914-1920
38. Pliego, J. R., Jr.; Riveros, J. M. Phys. Chem. Chem. Phys. 2002, 4, 1622-1627
39. Pliego, J. R., Jr.; Riveros, J. M. J. Phys. Chem. A 2001, 105, 7241-7247
40. Westphal, E.; Pliego, J. R., Jr. J. Chem. Phys. 2005, 123, 074508
41. Rempe, S. B.; Pratt, L. R.; Hummer, G.; Kress, J. D.; Martin, R. L.; Redondo, A. J. Am. Chem. Soc. 2000, 122, 966-967
42. Weigend, F.; Ahlrichs, R. Phys. Chem. Chem. Phys. 2005, 7, 3297-3305
43. Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378-6396
44. Granovsky, A. A. Firefly v 7.1.F, 2009.
45. Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S.; Windus, T. L.; Dupuis, M.; Montgomery, J. A., Jr. J. Comput. Chem. 1993, 14, 1347-1363
46. Roux, B.; Yu, H. J. Chem. Phys. 2010, 132, 234101
47. Linstrom, P. J.; Mallard, W. G., NIST Chemistry WebBook, NIST Standard Reference Database Number 69, 2011.
48. Rived, F.; Rosés, M.; Bosch, E. Anal. Chim. Acta 1998, 374, 309-324
49. Izutsu, K. Electrochemistry in Nonaqueous Solutions. 2nd ed.; Wiley-VCH: 2009.
50. Ribeiro, R. F.; Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Comput.-Aided Mol. Des. 2010, 24, 317-333
51. Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 4538-4543
52. Gurzynski, L.; Puszko, A.; Makowski, M.; Chmurzynski, L. J. Chem. Thermodyn. 2007, 39, 309-315
53. Grossfield, A.; Ren, P. Y.; Ponder, J. W. J. Am. Chem. Soc. 2003, 125, 15671-15682
54. Lamoureux, G.; Roux, B. J. Phys. Chem. B 2006, 110, 3308-3322
55. Pliego, J. R., Jr.; Riveros, J. M. J. Phys. Chem. B 2000, 104, 5155-5160
56. Donald, W. A.; Leib, R. D.; O'Brien, J. T.; Williams, E. R. Chem.-Eur. J. 2009, 15, 5926-5934
57. Donald, W. A.; Williams, E. R. J. Phys. Chem. B 2010, 114, 13189-13200
58. Zakharov, V. V.; Brodskaya, E. N.; Laaksonen, A. J. Chem. Phys. 1998, 109, 9487-9493