Uniform treatment of solute-solvent dispersion in the ground and excited electronic states of the solute based on a solvation model with state-specific polarizability

Journal of Chemical Theory and Computation

Volumn 9, Issue 8, 2013, Pages 3649-3659

  Marenich, Aleksandr V ^a   Cramer, Christopher J ^a   Truhlar, Donald G ^a  

^a University of Minnesota   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84882445415     PISSN: 15499618     EISSN: 15499626     Source Type: Journal    
DOI: 10.1021/ct400329u     Document Type: Article

References (82)

1. Cramer, C. J.; Truhlar, D. G. In Solvent Effects and Chemical Reactivity; Tapia, O., Bertrán, J., Eds.; Kluwer: Dordrecht, The Netherlands, 1996; In Understanding Chemical Reactivity; Springer: New York, Vol. 17, pp 1-80.
2. Curutchet, C.; Cramer, C. J.; Truhlar, D. G.; Ruiz-López, M. F.; Rinaldi, D.; Orozco, M.; Luque, F. G. J. Comput. Chem. 2003, 24, 284-297
3. Cramer, C. J.; Truhlar, D. G. Acc. Chem. Res. 2008, 41, 760-768
4. Cramer, C. J.; Truhlar, D. G. Acc. Chem. Res. 2009, 42, 493-497
5. Jeziorski, B. J.; Moszynski, R.; Ratkiewicz, A.; Rybak, S.; Szalewicz, K.; Williams, H. L. In Methods and Techniques in Computational Chemistry: METECC-94; Clementi, E., Ed.; STEF: Cagliari, Italy, 1993; Vol. B, p 79.
6. Tomasi, J.; Persico, M. Chem. Rev. 1994, 94, 2027-2094
7. Tomasi, J.; Mennucci, B.; Cammi, R. Chem. Rev. 2005, 105, 2999-3094
8. Eisenschitz, R.; London, F. Z. Phys. 1930, 60, 491-527
9. Koide, A.; Meath, W. J.; Allnatt, A. R. Chem. Phys. 1981, 58, 105-119
10. Tang, K. T.; Toennies, J. P. J. Chem. Phys. 1984, 80, 3726-3741
11. Abraham, M. H.; Grellier, P. L.; Prior, D. V.; Duce, P. P.; Morris, J. J.; Taylor, P. J. J. Chem. Soc., Perkin Trans. 2 1989, 699-711
12. Cramer, C. J.; Truhlar, D. G. J. Am. Chem. Soc. 1991, 113, 8305-8311
13. Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378-6396
14. Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Chem. Theory Comput. 2013, 9, 609-620
15. Floris, F.; Tomasi, J. J. Comput. Chem. 1989, 10, 616-627
16. Floris, F.; Tomasi, J.; Pascual-Ahuir, J. L. J. Comput. Chem. 1991, 12, 784-791
17. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03; Gaussian, Inc.: Wallingford, CT, 2004.
18. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, J. A., Jr.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, N. J.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Farkas, Ö.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J. Gaussian 09, revision C.01; Gaussian, Inc.: Wallingford, CT, 2009.
19. Pierotti, R. A. Chem. Rev. 1976, 76, 717-726
20. Claverie, P. In Quantum Theory of Chemical Reactions; Daudel, R.; Pullman, A.; Salem, L.; Veillard, A., Eds.; Reidel: Dordrecht, The Netherlands, 1982; Vol. 3, pp 151-175.
21. Linder, B. In Intermolecular Forces, Hirschfelder, J. O., Ed.; John Wiley & Sons, Inc.: New York, 1967; In Advances in Chemical Physics; Springer: New York; Vol. 12, pp 225-282.
22. Aguilar, M. A.; Olivares del Valle, F. J. Chem. Phys. 1989, 138, 327-336
23. Rauhut, G.; Clark, T.; Steinke, T. J. Am. Chem. Soc. 1993, 115, 9174-9181
24. Tuñón, I.; Silla, E.; Pascual-Ahuir, J. L. Chem. Phys. Lett. 1993, 203, 289-294
25. Amovilli, C.; Mennucci, B. J. Phys. Chem. B 1997, 101, 1051-1057
26. Shimizu, K.; Freitas, A. A.; Farah, J. P. S.; Dias, L. G. J. Phys. Chem. A 2005, 109, 11322-11327
27. Curutchet, C.; Orozco, M.; Luque, F. J.; Mennucci, B.; Tomasi, J. J. Comput. Chem. 2006, 27, 1769-1780
28. Basilevsky, M. V.; Leontyev, I. V.; Luschekina, S. V.; Kondakova, O. A.; Sulimov, V. B. J. Comput. Chem. 2006, 27, 552-570
29. Cossi, M.; Barone, V. J. Chem. Phys. 2000, 112, 2427-2435
30. Weijo, V.; Mennucci, B.; Frediani, L. J. Chem. Theory Comput. 2010, 6, 3358-3364
31. Zhu, T.; Li, J.; Hawkins, G. D.; Cramer, C. J.; Truhlar, D. G. J. Chem. Phys. 1998, 109, 9117-9133
32. Liotard, D. A; Hawkins, G. D.; Lynch, G. C.; Cramer, C. J.; Truhlar, D. G. J. Comput. Chem. 1995, 16, 422-440
33. Bondi, A. J. Phys. Chem. 1964, 68, 441-451
34. Mantina, M.; Chamberlin, A. C.; Valero, R.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. A 2009, 113, 5806-5812
35. Mantina, M.; Valero, R.; Cramer, C. J.; Truhlar, D. G. In CRC Handbook of Chemistry and Physics, 91st ed. (2010-2011); Haynes, W. M., Ed.; CRC Press: Boca Raton, FL, 2010; pp 9-49-9-50.
36. Marenich, A. V.; Kelly, C. P.; Thompson, J. D.; Hawkins, G. D.; Chambers, C. C.; Giesen, D. J.; Winget, P.; Cramer, C. J.; Truhlar, D. G. Minnesota Solvation Database version 2012; University of Minnesota: Minneapolis, MN, 2012. http://comp.chem.umn.edu/mnsol (accessed November 26, 2012).
37. Winget, P.; Dolney, D. M.; Giesen, D. J.; Cramer, C. J.; Truhlar, D. G. Minnesota Solvent Descriptor Database version 1999; University of Minnesota: Minneapolis, MN, 1999. http://comp.chem.umn.edu/solvation/mnsddb.pdf (accessed September 21, 2012).
38. Cancès, E.; Mennucci, B.; Tomasi, J. J. Chem. Phys. 1997, 107, 3032-3041
39. Becke, A. D. Phys. Rev. A 1988, 38, 3098-3110
40. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785-789
41. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652
42. Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. J. Phys. Chem. 1994, 98, 11623-11627
43. Adamo, C.; Barone, V. J. Chem. Phys. 1998, 108, 664-675
44. Zhao, Y.; Truhlar, D. G. J. Chem. Phys. 2006, 125, 194101/1-18
45. Zhao, Y.; Truhlar, D. G. Theor. Chem. Acc. 2008, 120, 215-241
46. Zhao, Y.; Truhlar, D. G. Acc. Chem. Res. 2008, 41, 157-167
47. Lynch, B. J.; Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A 2003, 107, 1384-1388. See also http://comp.chem.umn.edu/basissets/basis.cgi (accessed July 16, 2012).
48. Rappé, A. K.; Casewit, C. J.; Colwell, K. S.; Goddard, W. A., III; Skiff, W. M. J. Am. Chem. Soc. 1992, 114, 10024-10035
49. Tucker, S. C.; Truhlar, D. G. Chem. Phys. Lett. 1989, 157, 164-170 and references therein.
50. Still, W. C.; Tempczyk, A.; Hawley, R. C.; Hendrickson, T. J. Am. Chem. Soc. 1990, 112, 6127-6129
51. Breneman, C. M.; Wiberg, K. B. J. Comput. Chem. 1990, 11, 361-373
52. Olson, R. M.; Marenich, A. V.; Chamberlin, A. C.; Kelly, C. P.; Thompson, J. D.; Xidos, J. D.; Li, J.; Hawkins, G. D.; Winget, P.; Zhu, T.; Rinaldi, D.; Liotard, D. A.; Cramer, C. J.; Truhlar, D. G.; Frisch, M. J. MN-GSM, version 2012; University of Minnesota: Minneapolis, MN, 2012.
53. Hehre, W. J.; Radom, L.; Schleyer, P. v. R.; Pople, J. A. Ab Initio Molecular Orbital Theory; Wiley: New York, 1986.
54. Fast, P. L.; Sanchez, M. L.; Truhlar, D. G. Chem. Phys. Lett. 1999, 306, 407-410
55. Miller, T. M. Atomic and Molecular Polarizabilities. In CRC Handbook of Chemistry and Physics, 93rd ed. (2012-2013); Haynes, W. M., Ed.; CRC Press: Boca Raton, FL, 2012; p 10-186; online version at http://www.hbcpnetbase.com (accessed December 7, 2012).
56. Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. Chem. Sci. 2013, 4, 2349-2356
57. Marenich, A. V.; Olson, R. M.; Kelly, C. P.; Cramer, C. J.; Truhlar, D. G. J. Chem. Theory Comput. 2007, 3, 2011-2033
58. Platt, J. R. J. Chem. Phys. 1949, 17, 484-495
59. Bartlett, R. J.; Purvis, G. D. Int. J. Quantum Chem. 1978, 14, 561-581
60. Scuseria, G. E.; Janssen, C. L.; Schaefer, H. F., III. J. Chem. Phys. 1988, 89, 7382-7387
61. Runge, E.; Gross, E. K. U. Phys. Rev. Lett. 1984, 52, 997-1000
62. Casida, M. E. In Time-Dependent Density-Functional Response Theory for Molecules; Chong, D. P., Ed.; World Scientific: Singapore, 1995; Vol. 1, p 155.
63. Bauernschmitt, R.; Ahlrichs, R. Chem. Phys. Lett. 1996, 256, 454-464
64. Stratmann, R. E.; Scuseria, G. E.; Frisch, M. J. J. Chem. Phys. 1998, 109, 8218-8224
65. Koch, H.; Jørgensen, P. J. Chem. Phys. 1990, 93, 3333-3344
66. Stanton, J. F.; Bartlett, R. J. J. Chem. Phys. 1993, 98, 7029-7039
67. Norman, P.; Jonsson, D.; Ågren, H. Chem. Phys. Lett. 1997, 268, 337-344
68. Christiansen, O.; Hättig, C.; Jørgensen, P. Spectrochim. Acta, Part A 1999, 55, 509-524
69. Schreiber, M.; Silva-Junior, M. R.; Sauer, S. P. A.; Thiel, W. J. Chem. Phys. 2008, 128, 134110/25
70. Heitz, S.; Weidauer, D.; Rosenow, B.; Hese, A. J. Chem. Phys. 1992, 96, 976-981
71. Okruss, M.; Müller, R.; Hese, A. J. Chem. Phys. 1999, 110, 10393-10402
72. Bayliss, N. S.; Hulme, L. Aust. J. Chem. 1953, 6, 257-277
73. Pantos, E.; Philis, J.; Bolovinos, A. J. Mol. Spectrosc. 1978, 72, 36-43
74. Hiraya, A.; Shobatake, K. J. Chem. Phys. 1991, 94, 7700-7706
75. Chong, D. P. Can. J. Chem. 2010, 88, 787-796
76. Weigang, O. E., Jr.; Wild, D. D. J. Chem. Phys. 1962, 37, 1180-1187
77. Mathies, R.; Albrecht, A. C. J. Chem. Phys. 1974, 60, 2500-2508
78. Cheng, C. L.; Murthy, D. S. N.; Ritchie, G. L. D. Aus. J. Chem. 1972, 25, 1301-1305
79. Morales, R. G. E. J. Phys. Chem. 1982, 86, 2550-2552
80. Wolf, J.; Hohlneicher, G. Chem. Phys. 1994, 181, 185-208
81. Robertson, W. W.; Weigang, O. E., Jr.; Matsen, F. A. J. Mol. Spectrosc. 1957, 1, 1-10
82. Rösch, N.; Zerner, M. C. J. Phys. Chem. 1994, 98, 5817-5823