Density functional theory study of tetrathiafulvalene and thianthrene in acetonitrile: Structure, dynamics, and redox properties

Journal of Physical Chemistry B

Volumn 110, Issue 8, 2006, Pages 3614-3623

  VandeVondele, Joost ^a   Lynden Bell, Ruth ^a   Meijer, Evert Jan ^b   Sprik, Michiel ^a  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^b UNIVERSITY OF AMSTERDAM   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; FREE ENERGY; MOLECULAR DYNAMICS; POSITIVE IONS; REDOX REACTIONS;

CLASSICAL MODELS; QUADRATIC FREE ENERGY; RADICAL CATION STATES;

ACETONITRILE;

EID: 33644903505     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp054841+     Document Type: Article

References (74)

1. Marcus, R. A. J. Chem, Phys. 1956, 24, 966.
2. Marcus, R. A. Rev. Mod. Phys. 1993, 65, 599-610.
3. Warshel, A. J. Phys. Chem. 1982, 86, 2218-2224.
4. Tachiya, M. J. Phys. Chem. 1989, 93, 7050-7052.
5. King, G.; Warshel, A. J. Chem. Phys. 1990, 93, 8682-8692.
6. Small, D. W.; Matyushov, D. V.; Voth, G. A. J. Am. Chem. Soc. 2003, 125, 7470-7478.
7. Blumberger, J.; Sprik, M. J. Phys. Chem. B 2004, 108, 6529.
8. Blumberger, J.; Bernasconi, L.; Tavernelli, I.; Vuilleumier, R.; Sprik, M. J. Am. Chem. Soc. 2004, 126, 3928.
9. Blumberger, J.; Sprik, M. J. Phys. Chem. B 2005, 109, 6793.
10. Tateyama, Y.; Blumberger, J.; Sprik, M.; Tavernelli, I. J. Chem. Phys. 2005, 122, 234505.
11. Vassilev, P.; Löuwerse, M. J.; Baerends, E. J. Chem. Phys. Lett. 2004, 398, 212-216.
12. VandeVondele, J.; Sprik, M. Phys. Chem. Chem, Phys. 2005, 7, 1363-1367.
13. Perdew, J. P.; Zunger, A. Phys. Rev. B 1981, 23, 5048-5079.
14. Zhang, Y.; Yang, W. J. Chem. Phys. 1998, 109, 2604-2608.
15. Sodupe, M.; Bertran, J.; Rodríguez-Santiago, L.; Baerends, E. J. J. Phys. Chem. A 1999, 103, 166-170.
16. Grüning, M.; Gritsenko, O. V.; van Gisbergen, S. J. A.; Baerends, E. J. J. Phys. Chem. A 2001, 105, 9211-9218.
17. Segura, J. L.; Martín, N. Angew. Chem., Int. Ed. 2001, 40, 1372-1409.
18. Demiralp, E.; Goddard, W. A., III J. Phys. Chem. A 1997, 101, 8128-8231
19. Katan, C. J. Phys. Chem. A 1999, 103, 1407-1413.
20. Pou-Amérigo, R.; Viruela,.P. M.; Viruela, R.; Rubio, M.; Ortí, E. Chem. Phys. Lett. 2002, 352, 491-498.
21. Nielsen, S. B.: Nielsen, M. B.; Jensen, H. J. A. Phys. Chem. Chem. Phys. 2003, 5, 1376-1380.
22. Katan, C.; Koenig, C.; Blöchl, P. Comput. Mater. Sci. 1998, 10, 325-329.
23. Friedrich, R.; Janietz, S.; Wedel, A. Macromol. Chem. Phys. 1999, 200, 731-738.
24. Mao, Y.; Thomas, J. K. J. Org. Chem. 1993, 58, 6641-6649.
25. Mastryukov, V. S.; Chen, K.-H.; Simonsen, S. H.; Allinger, N. L.; Boggs, J. E. J. Mol. Struct. 1997, 413, 1-12.
26. Ito, A.; Ino, H.; Ichiki, H.; Tanaka, K. J. Phys. Chem. A 2002, 106, 8716-8720.
27. Kim, S.; Kwon, Y.; Lee, J.-P.; Choi, S.-Y.; Choo, J. J. Mol. Struct. 2003, 655, 451-458.
28. Grätzel, M. Nature 2001, 414, 338-344.
29. Klein, C.; Nazeeruddin, M. K.; Liska, P.; Di Censo, D.; Hirata, N.; Palomares, E.; Durrant, J. R.; Grätzel, M. Inorg. Chem. 2005,44, 178-180.
30. Böhm, H. J.; McDonald, I. R.; Madden, P. A. Mol. Phvs. 1983, 49, 347-360.
31. Edwards, D. M. F.; Madden, P. A.; McDonald, I. R. Mol. Phys. 1984, 51, 1141-1161.
32. Jorgensen, W. L.; Briggs, J. M. Mol. Phys 1988, 63, 547.
33. Cabaleiro-Lago, E. M.; Ríos, M. A. Mol. Phys. 1999, 96, 309-321.
34. Grabuleda, X.; Jaime, C.; Kollman, P. A. J. Comput. Chem. 2000, 21, 901-908.
35. Fisher, R.; Richardi, J.; Fries, P. H.; Krienke, H. J. Chem. Phys. 2002, 117, 8467-8478.
36. Nguyen, T.-N. V.; Peslherbe, G. H. J. Phys. Chem. A 2003, 107, 1540-1550.
37. Spångberg, D.; Hermansson, K. Chem. Phys. 2004, 500, 165-176.
38. Cabaleiro-Lago, E. M.; Hermida-Ramón, J. M.; Peña-Gallego, A.; Martínez-Núñez, E.; Fernández-Ramos, A. THEOCHEM 2000, 498, 21-28.
39. Ford, T. A.; Glasser, L. Int. J. Quantum Chem. 2001, 184, 226-240.
40. Mata, R. A.; Cabrai, B. J. C. THEOCHEM 2004, 673, 155-164.
41. Cichos, F.; Brown, R.; Bopp, P. A. J. Chem. Phys. 2001, 114, 6824-6833.
42. Cichos, F.; Brown, R.; Bopp, P. A. J. Chem. Phys. 2001, 114, 6834-6842.
43. Pandey, A.; Datta, S. N. J. Phys. Chem. B 2005, 109, 9066-9072.
44. Zwanzig, R. W. J. Chem. Phys. 1954, 22, 1420-1426.
45. Weisstein, E. W. Cumulant. From MathWorld - A Wolfram Web Resource. http://mathworld.wolfram.com/Cumulant.html (accessed July 2005).
46. CP2K developers group. http://cp2k.berlios.de/ (accessed July 2005).
47. VandeVondele, J.; Krack, M.; Mohamed, F.; Parrinello, M.; Chassaing, T.; Hutter, J. Comput. Phys. Commun. 2005, 167, 103-128.
48. Lippert, G.; Hutter, J.; Parrinello, M. Mol. Phys. 1997, 92, 477-487.
49. Becke, A. D. Phys. Rev. A 1988, 38, 3098-3100.
50. Lee, C. T.; Yang, W. T.; Parr, R. G. Phys. Rev. B 1988, 37, 785-789.
51. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865-3868.
52. Goedecker, S.; Teter, M.; Hutter, J. Phys. Rev. B 1996, 54, 1703-1710.
53. Hartwigsen, C.; Goedecker, S.; Hutter, J. Phys. Rev. B 1998, 58, 3641-3662.
54. VandeVondele, J.; Mohamed, F.; Krack, M.; Hutter, J.; Sprik, M.; Parrinello, M. J. Chem. Phys. 2005, 122, 014515.
55. d'Avezac, M.; Calandra, M.; Mauri, F. Phys. Rev. B 2005, 71, 205210.
56. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652.
57. Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. J. Phys. Chem. 1994, 98, 11623-11627.
58. VandeVondele, J.; Hutter, J. J. Chem. Phys. 2003, 118, 4365-4369.
59. Kleinman, L. Phys. Rev. B 1981, 24, 7412-7414.
60. Hunt, P.; Sprik, M. ChemPhysChem 2005, 6, 1805-1808.
61. Hurle, R. L.; Woolf, L. A. J. Chem. Soc., Faraday Trans. 1 1982, 78, 2233-2238.
62. Yeh, I.-C; Hummer, G. J. Phys. Chem. B 2004, 108, 15873-15879.
63. Bopp, T. T. J. Chem. Phys. 1967, 47, 3621-3626.
64. Wakai, C.; Saito, H.; Matubayasi, N.; Nakahara, M. J. Chem. Phys. 2000, 112, 1462-1473.
65. Marzari, N.; Vanderbilt, D. Phys. Rev. B 1997, 56, 12847-12865.
66. Silvestrelli, P. L.; Parrinello, M. Phys. Rev. Lett. 1999, 82, 3308-3311.
67. Johnson, R. D., III, Ed. NIST Computational Chemistry Comparison and Benchmark Database, NIST Standard Reference Database Number 101 Release 11, May 2005. http://srdata.nist.gov/cccbdb (accessed July 2005).
68. Ohba, T.; Ikawa, S. Mol. Phys. 1991, 73, 985-997.
69. Larson, S. B.; Simonsen, S. H.; Martin, G. E.; Smith, K.; Puig-Torres, S. Acta Crystallogr., Sect. C 1984, 40, 103-106.
70. Aroney, M. J.; Févre, R. J. W. L.; Saxby, J. D. J. Chem. Soc. 1965, 571-575.
71. Fronza, G.; Ragg, E. J. Chem. Soc., Perkin. Trans. 2 1982, 1209-1211.
72. Ashton, P. R.; Balzani, V.; Bercher, J.; Credi, A.; Fyfe, M. C. T.; Mattersteig, G.; Menzer, S.; Nielsen, M. B.; Raymo, F. M.; Stoddart, J. F.; Williams, D. J. J. Am. Chem. Soc. 1999, 121, 3951-3957.
73. Humphrey, W.; Dalke, A.; Schulten, K. J. Mol. Graphics 1996, 14, 33-38.
74. Bard, A. J.; Faulkner, L. R. Electrochemical Methods, Fundamentals and Applications, 2nd ed.; John Wiley and Sons: 2001.