Microscopic details of rotational diffusion of perylene in organic solvents: Molecular dynamics simulation and experiment vs debye-stokes-einstein theory

Journal of Physical Chemistry A

Volumn 104, Issue 44, 2000, Pages 9841-9852

  Jas, Gouri S ^a,b   Larson, Erica J ^a   Johnson, Carey K ^a   Kuczera, Krzysztof ^a  

^a UNIVERSITY OF KANSAS   (United States)

^b NATIONAL INSTITUTE OF DIABETES AND DIGESTIVE AND KIDNEY DISEASES   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALCOHOLS; ANISOTROPY; COMPUTER SIMULATION; DIFFUSION IN LIQUIDS; HYDRODYNAMICS; MOLECULAR DYNAMICS; ORGANIC SOLVENTS; PARAFFINS; VISCOSITY;

CYCLOHEXANE; PERYLENE; PROPANOL; ROTATIONAL DIFFUSION;

AROMATIC HYDROCARBONS;

EID: 0034321041     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp001520j     Document Type: Article

References (66)

1. Einstein, A. Investigations on the Theory ofBrownian Movement; Dover: New York, 1956.
2. Hynes, J. T.; Kapral, R.; Weinberg, M. J. Chem. Phys. 1978, 69, 2725-2733.
3. Dote, J. L.; Kivelson, D. J. Phys. Chem. 1983, 87, 3889-3893.
4. Ben-Amotz, D.; Scott, T. W. J. Chem. Phys. 1978, 87, 3739.
5. Eimer, W.; Pecora, R. J. Chem. Phys. 1991, 94, 2324.
6. Cantor, C. R.; Schimmel, P. R. Biophysical Chemistry: Techniques for the Study of Biological Structure and Function; W. H. Freeman, New York 1980, Vol. 2
7. Perrin, F. J. Phys. Radium 1934, 5, 497.
8. Perrin, F. J. Phys. Radium 1936, 7, 1-11.
9. Hu, C.-M.; Zwanzig, R. J. Chem. Phys. 1974, 60, 4354-4357.
10. Dote, J. L.; Kivelson, D.; Schwanz, R. N. J. Phys. Chem. 1981, 85, 2169-2180.
11. Youngren, G. K.; Acrivos, A. J. Chem. Phys. 1975, 63, 3846-3848.
12. Sension, R. J.; Hochstrasser, R. M. J. Chem. Phys. 1993, 98, 2490.
13. de la Torre, J. G.; Carrasco, B. Biophys. J. 2000, 78, 719-730.
14. Liu, H.; Muller-Plathe, F.; van Gunsteren, W. F. J. Am. Chem. Soc. 1995, 117, 4363-4366.
15. Zhang, Y.; Venable, R. M; Pastor, R. W. J. Phys. Chem. 1996, 700, 2652-2660.
16. Brodka, A.; Zerda, T. W. J. Chem. Phys. 1996,104, 6313-6318.
17. Benmore, C. J.; Loh, Y. L. J. Phys. Chem. 2000, 772,5877-5883.
18. Smith, P. E.; van Gunsteren, W. F., J. Mol. Biol. 1994, 236, 629-636.
19. Brown, R.; Middelhoek, R.; Glasbeek, M. J. Chem. Phys. 1999, 777, 3616-3622.
20. Hu, Y.; Fleming, G. R. J. Chem. Phys. 1991, 94, 3857-3866.
21. Luzar, A.; Chandler, D. J. Chem. Phys. 1993, 98, 8160-8173.
22. Jas, G. S.; Wang, Y.; Pauls, S. W.; Johnson, C. K.; Kuczera, K. J. Chem. Phys. 1997, 707, 8800-8812.
23. Williams, A. M.; Jiang, Y.; Ben-Amotz, D. Chem. Phys. 1994,180, 119-129.
24. Jiang, Y.; Blanchard, G. J. J. Phys. Chem. 1994, 98, 6436-6440.
25. Goldie, S. N.; Blanchard, G. J. J. Phys. Chem. A 1999,103,999-1006.
26. Pauls, S. W.; Hedstrom, J. F.; Johnson, C. K. Chem. Phys. 1998, 237, 205-222.
27. Brocklehurst, B.; Young, R. N. J. Phys. Chem. A 1999,705,3809-3817.
28. Brocklehurst, B.; Young, R. N. J. Phys. Chem. 1995, 99, 40-43.
29. Piston, D. W.; Bilash, T.; Gratton, E. J. Phys. Chem. 1989, 93, 3963-3967.
30. Lakowicz, J. R.; Cherek, H.; Maliwal, B. P.; Gratton, E. Biochemistry 1985, 24, 376-383.
31. Christensen, R. L.; Drake, R. C.; Phillips, D. J. Phys. Chem. 1986, 90, 5960-5967.
32. Zinsli. P. E. Chem. Phys. 1977, 20, 299-309.
33. Brooks, B. R.; Bniccoleri, R.; Olafson, B.; States, D.; Swaminathan, S.; Karplus, M. J. Comput. Chem. 1983, 4, 187-217.
34. MacKerell, A. D., Jr.; Bashford, D.; Bellott, M.; Dunbrack, R. L., Jr.; Evanseck, J. D.; Field, M. J.; Fischer, S.; Gao, J.; Guo, H.; Ha, S.; Joseph-McCarthy, D.; Kuchnir, L.; Kuczera, K.; Lau, F. T. K.; Mattos, C.; Michnick, S.; Ngo, T.; Nguyen, D. T.; Prodhom, B.; Reiher, W. E., III.; Roux, B.; Schlenkrich, M.; Smith, J. C.; Stote, R.; Straub, J.; Watanabe, M.; Wiorkiewicz-Kuczera, J.; Karplus, M. J. Phys. Chem. B 1998, 102, 3386-3616.
35. Frisch, C. M. J.; Trucks, G. W.; Head-Gordon, M.; Gill, P. M. W.; Wong, M. W.; Foresman, J. B.; Johnson, B. G.; Schlegel, H. B.; Robb, M. A.; Replogle, E. S.; Gomperts, R.; Andres, J. L.; Raghavachari, K.; Binkley, J. S.; Gonzalez, C.; Martin, R. L.; Fox, D. J.; Defrees, D. J.; Baker, J.; Stewart, J. J. P.; Pople, J. A., GAUSSIAN92. Revison C, Gaussian, Inc., Pittsburgh, PA 1992.
36. Jas, G.; Kuczera, K. Chem. Phys. 1997, 214, 229-241.
37. Cox, S. R.; Williams, D. E. J. Comput. Chem. 1981, 2, 204.
38. Jas, G. S.; Kuczera, K
39. Weast, R. C., Ed. CRC Hand Book of Chemistry and Physics, 66th ed.; CRC Press: Cleveland, OH 1985-1986.
40. Ryckaert, J. P.; Ciccotti, G.; Berendsen, H. J. C. J. Comput. Phys. 1977, 23, 327-341.
41. Barth, E.; Kuczera, K.; Leimkuhler, B.; Skeel, R. D. J. Comput. Chem. 1995, 16, 1192-1209.
42. Verlet, L. Phys. Rev. 1967, 759, 98.
43. Feller, S. E.; Zhang, Y.; Pastor, R. W. J. Chem. Phys. 1995,103, 4613-4621.
44. Hoover, W. G. Phys. Rev. A 1985, 31, 1695-1697.
45. McConnell, J. Rotational Brownian Motion and Dielectric Theory; Academic Press: London 1980.
46. Zwanzig, R.; Bixon, M. Phys. Rev. A 1970, 2, 2005.
47. Hwang, L. P.; Freed, J. H. J. Chem. Phys. 1975, 63, 118.
48. Ehrenberg, M.; Rigler, R. Chem. Phys. Lett. 1972, 14, 539-544.
49. Chuang,.T. J.; Eisenthal, K. B. J. Chem. Phys. 1972, 57, 5094-5097.
50. Chalikian, T.; Breslauer, K. Biopolymers 1996, 39, 619.
51. Riddick, J. A.; Bunger, W. B.; Sakand, T. K. Organic Solvents: Physical Properties and Methods of Purification; John Wiley and Sons: New York 1986.
52. Quitevis, E. L.; Horng, M. L. J. Phys. Chem. 1980, 94, 5684.
53. Bessire, R. D.; Quitevis, E. L. J. Phys. Chem. 1994, 98, 13083.
54. Bauer, D. R.; Alms, G. R.; Brauman, J. L; Pecora, R. J. Chem. Phys. 1973, 59, 5321.
55. Bauer, D. R.; Brauman, J. L; Pecora, R. J. Am. Chem. Soc. 1974, 96,6840.
56. Chen, L. X. Q.; Engh, R. A.; Fleming, G. R. J. Phys. Chem. 1988, 92, 1066.
57. Tanizaki, Y.; Yoshinaga, T.; Hiratsuka, H. Spectrochim. Acta 1978, 34, 205-210.
58. Zimmerman, H.; Joop, N. Z .Elektrochem. 1961, 138-142.
59. Meyer, Y. H.; Plaza, P. Chem. Phys. 1995, 200, 235-243.
60. Matsunuma, S.; Akamatsu, N.; Kamisuki, T.; Adachi, Y. J. Chem. Phys, 1988, 88, 2956-2961.
61. Szubiakowski, J.; Balter, A.; Nowak, W.; Kowalczyk, A.; Wisniewski, K.; Wierzbowska, M. Chem. Phys. 1996, 208, 283-296.
62. It is not well understood why an r(0) of 0.4 is not observed in fluorescence experiments. Possible explanations include vibronic coupling contributions to the transition, fast librational motion (Zinsli, ref 32), and a nonplanar first excited singlet state (Szubiakowski et al., ref 61).
63. Mantulin, W. W.; Weber, G. J. Chem. Phys. 1977,66,4092-4099.
64. Barkley, M. D.; Kowalczyk, A. A.; Brand, L. J. Ghent. Phys. 1981, 75, 3581-3593.
65. Kaiman, B.; Clarke, N.; Johansson, L; B. J. Phys. Chem. 1989,93, 4608-4615.
66. Tao, T. Biopolymers 1969, 8, 609-632.