The S1/S2 exciton interaction in 2-pyridone6-methyl- 2-pyridone: Davydov splitting, vibronic coupling, and vibronic quenching

Journal of Chemical Physics

Volumn 135, Issue 15, 2011, Pages

  Heid, Cornelia G ^a,b   Ottiger, Philipp ^a   Leist, Roman ^a,c   Leutwyler, Samuel ^a  

^a UNIVERSITY OF BERN   (Switzerland)

^b UNIVERSITY OF WISCONSIN MADISON   (United States)

^c ETA SA   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

2-HYDROXYPYRIDINE; 2-PYRIDONES; CONFIGURATION INTERACTION SINGLES; COUPLED-CLUSTER METHODS; DAVYDOV SPLITTING; DISPERSED FLUORESCENCE SPECTROSCOPIES; EXCITON COUPLING; EXCITON INTERACTIONS; EXCITON MODELS; EXCITONIC COUPLING; FLUORESCENCE SPECTRA; HOMODIMERS; HYDROGEN-BONDED DIMERS; INTERMOLECULAR VIBRATIONS; METHYL GROUP; OPTICALLY ACTIVE; PYRIDONES; QUENCHING FACTORS; SECOND ORDERS; SEMI-QUANTITATIVE; SINGLE-MODE MODELS; SPLITTINGS; SUPERSONIC JETS; SYMMETRY-BREAKING; TIME-DEPENDENT HARTREE-FOCK; TWO-COLOR RESONANT TWO-PHOTON; VIBRONIC COUPLING; WEAK-COUPLING LIMITS;

COMPLEXATION; COUPLINGS; ELECTRONIC STATES; FLUORESCENCE; FLUORESCENCE SPECTROSCOPY; FUNCTIONAL GROUPS; PHOTOIONIZATION; QUENCHING; SUPERSONIC AERODYNAMICS;

EXCITONS;

EID: 80155137046     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3652759     Document Type: Article

References (68)

1. A. Held and D. Pratt, J. Am. Chem. Soc. 112, 8629 (1990). 10.1021/ja00179a083
2. A. Held and D. Pratt, J. Chem. Phys. 96, 4869 (1992). 10.1063/1.462777
3. A. Mller, F. Talbot, and S. Leutwyler, J. Chem. Phys. 115, 5192 (2001). 10.1063/1.1394942
4. A. Mller, F. Talbot, and S. Leutwyler, J. Chem. Phys. 116, 2836 (2002). 10.1063/1.1434987
5. D. R. Borst, J. R. Roscioli, D. W. Pratt, G. M. Florio, T. S. Zwier, A. Mller, and S. Leutwyler, Chem. Phys. 283, 341 (2002). 10.1016/S0301-0104(02) 00598-0
6. M. Meuwly, A. Mller, and S. Leutwyler, Phys. Chem. Chem. Phys. 5, 2663 (2003). 10.1039/b212732f
7. A. Mller, M. Losada, and S. Leutwyler, J. Phys. Chem. A 108, 157 (2004). 10.1021/jp0361024
8. T. R. Cech, S. H. Damberger, and R. R. Gutell, Nat. Struct. Biol. 1, 273 (1994). 10.1038/nsb0594-273
9. M. Grne, J. P. Frste, S. Klussmann, V. A. Erdmann, and L. R. Brown, Nucl. Acids Res. 24, 2592 (1996). 10.1093/nar/24.13.2592
10. M. C. Wahl, S. T. Rao, and M. Sundaralingam, Nat. Struct. Biol. 3, 24 (1996). 10.1038/nsb0196-24
11. S. E. Lietzke, C. L. Barnes, J. A. Berglund, and C. E. Kundrot, Structure 4, 917 (1996). 10.1016/S0969-2126(96)00099-8
12. J. H. Cate, A. R. Gooding, E. Podell, K. Zhou, B. L. Golden, C. E. Kundrot, T. R. Cech, and J. A. Doudna, Science 273, 1678 (1996). 10.1126/science.273.5282.1678
13. N. Ban, P. Nissen, J. Hansen, P. B. Moore, and T. A. Steitz, Science 289, 905 (2000). 10.1126/science.289.5481.905
14. A. Mller, J. A. Frey, and S. Leutwyler, J. Phys. Chem. A 109, 5055 (2005). 10.1021/jp0446027
15. P. Ottiger, J. A. Frey, H.-M. Frey, and S. Leutwyler, J. Phys. Chem. A 113, 5280 (2009). 10.1021/jp811359k
16. P. Ottiger, S. Leutwyler, and H. Kppel, J. Chem. Phys. 131, 204308 (2009). 10.1063/1.3266937
17. P. Ottiger and S. Leutwyler, Chimia 65, 228 (2011). 10.2533/chimia.2011. 228
18. E. Emanuele, K. Zakrzewska, D. Markovitsi, R. Lavery, and P. Millie, J. Phys. Chem. B 109, 16109 (2005). 10.1021/jp051833k
19. D. Markovitsi, D. Onidas, T. Gustavsson, F. Talbot, and E. Lazzarotto, J. Am. Chem. Soc. 127, 17130 (2005). 10.1021/ja054955z
20. D. Markovitsi, F. Talbot, T. Gustavsson, D. Onidas, E. Lazzarotto, and S. Marquet, Nature (London) 441, E7 (2006). 10.1038/nature04903
21. G. D. Scholes, Ann. Rev. Phys. Chem. 54, 57 (2003). 10.1146/annurev. physchem.54.011002.103746
22. K. F. Wong, B. Bagchi, and P. J. Rossky, J. Phys. Chem. A 108, 5752 (2004). 10.1021/jp037724s
23. B. Fckel, A. Khn, M. E. Harding, G. Diezemann, G. Hinze, T. Basché, and J. Gauss, J. Chem. Phys. 128, 074505 (2008). 10.1063/1.2829531
24. R. F. Fink, J. Pfister, A. Schneider, H. Zhao, and B. Engels, Chem. Phys 343, 353 (2008). 10.1016/j.chemphys.2007.08.021
25. W. Liu, V. Settels, P. H. Harbach, A. Dreuw, R. F. Fink, and B. Engels, J. Comput. Chem. 32, 1971 (2011). 10.1002/jcc.21781
26. E. Sagvolden and F. Furche, J. Phys. Chem. A 114, 6897 (2010). 10.1021/jp102637e
27. A. Witkowski and W. Moffitt, J. Chem. Phys. 33, 872 (1960). 10.1063/1.1731278
28. R. E. Merrifield, Radiat. Res. 20, 154 (1963). 10.2307/3571343
29. R. L. Fulton and M. Gouterman, J. Chem. Phys. 35, 1059 (1961). 10.1063/1.1701181
30. R. L. Fulton and M. Gouterman, J. Chem. Phys. 41, 2280 (1964). 10.1063/1.1726260
31. E. G. McRae and W. Siebrand, J. Chem. Phys. 41, 905 (1964). 10.1063/1.1725993
32. E. G. McRae and M. Kasha, in Physical Processes in Radiation Biology, edited by, L. Augustein, and, B. Rosenberg, (Academic, New York, 1964).
33. W. T. Simpson and D. L. Peterson, J. Comput. Phys. 26, 588 (1957).
34. D. S. McClure, Can. J. Chem. 36, 59 (1958). 10.1139/v58-007
35. A. S. Davydov, Theory of Molecular Excitons (McGraw-Hill, New York, 1962).
36. K. O. Brnsen, H. L. Selzle, and E. W. Schlag, Z. Naturforsch. Teil A 39, 1225 (1984).
37. J. B. Hopkins, D. E. Powers, and R. E. Smalley, J. Chem. Phys. 85, 3739 (1981). 10.1021/j150625a003
38. P. R. R. Langridge-Smith, D. V. Brumbaugh, C. A. Haynam, and D. H. Levy, J. Phys. Chem. 85, 3742 (1981). 10.1021/j150625a004
39. K. O. Brnsen, H. Selzle, and E. Schlag, J. Chem. Phys. 85, 1726 (1986). 10.1063/1.451173
40. J. A. Wessel and J. A. Syage, J. Phys. Chem. 94, 737 (1990). 10.1021/j100365a042
41. A. Held and D. W. Pratt, J. Chem. Phys. 96, 4869 (1992). 10.1063/1.462777
42. F. Lahmani, M. Broquier, and A. Zehnacker-Rentien, Chem. Phys. Lett. 354, 337 (2002). 10.1016/S0009-2614(02)00134-3
43. N. Seurre, K. L. Barbu-Debus, F. Lahmani, A. Zehnacker-Rentien, and J. Sepiol, Chem. Phys. 295, 21 (2003). 10.1016/j.chemphys.2003.07.009
44. C. A. Southern, D. H. Levy, J. A. Stearns, G. M. Florio, A. Longarte, and T. S. Zwier, J. Phys. Chem. A 108, 4599 (2004). 10.1021/jp0496093
45. I. Kalkman, C. Vu, M. Schmitt, and W. L. Meerts, ChemPhysChem 9, 1788 (2008). 10.1002/cphc.200800214
46. M. Takayanagi and I. Hanazaki, J. Opt. Soc. Am. B 7, 1898 (1990). 10.1364/JOSAB.7.001898
47. M. Schmitt, M. Bhm, C. Ratzer, S. Siegert, M. van Beek, and W. L. Meerts, J. Mol. Struct. 795, 234 (2006). 10.1016/j.molstruc.2006.02.036
48. J. Stearns, N. R. Pillsbury, K. O. Douglass, C. W. Muller, T. S. Zwier, and D. F. Plusquellic, J. Chem. Phys. 129, 224305 (2008). 10.1063/1.3028543
49. N. R. Pillsbury, C. W. Muller, W. L. Meerts, D. F. Plusquellic, and T. S. Zwier, J. Phys. Chem. A 113, 5000 (2009). 10.1021/jp8098686
50. C. P. Rodrigo, C. W. Mller, N. R. Pillsbury, W. H. James, D. Plusquellic, and T. S. Zwier, J. Chem. Phys. 134, 164312 (2011). 10.1063/1.3580901
51. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989). 10.1063/1.456153
52. A. Mller, F. Talbot, and S. Leutwyler, J. Chem. Phys. 112, 3717 (2000). 10.1063/1.480524
53. See supplementary material at http://dx.doi.org/10.1063/1.3652759 E-JCPSA6-135-049139 for MP2/aug-cc-pVTZ optimized geometries of 2PY-6M2PY, 2PY-6M2HP, and 2HP-6M2PY.
54. O. Christiansen, H. Koch, and P. Jorgensen, Chem. Phys. Lett. 243, 409 (1995). 10.1016/0009-2614(95)00841-Q
55. R. Ahlrichs, M. Br, M. Hser, H. Horn, and C. Klmel, Chem. Phys. Lett. 162, 165 (1989), current version: http://www.turbomole.de. 10.1016/0009-2614(89) 85118-8
56. M. Piacenza and S. Grimme, J. Comp. Chem. 25, 84 (2004). 10.1002/jcc.10365
57. J. A. Frey, A. Mller, M. Losada, and S. Leutwyler, J. Phys. Chem. B 111, 3534 (2007). 10.1021/jp0683162
58. S. F. Boys and F. Bernardi, Mol. Phys. 19, 553 (1970). 10.1080/00268977000101561
59. J. R. Roscioli, D. Pratt, Z. Smedarchina, W. Siebrand, and A. Fernandez-Ramos, J. Chem. Phys. 120, 11351 (2004). 10.1063/1.1751391
60. M. R. Nimlos, D. F. Kelley, and E. R. Bernstein, J. Phys. Chem. 93, 643 (1989). 10.1021/j100339a030
61. A. Held, B. B. Champagne, and D. Pratt, J. Chem. Phys. 95, 8732 (1991). 10.1063/1.461209
62. J. A. Frey, R. Leist, C. Tanner, H.-M. Frey, and S. Leutwyler, J. Chem. Phys. 125, 114308 (2006). 10.1063/1.2338042
63. M. Barbatti, A. J. A. Aquino, and H. Lischka, Chem. Phys. 349, 278 (2008). 10.1016/j.chemphys.2008.02.007
64. M. Andrzejak and P. Petelenz, Chem. Phys. 335, 155 (2007). 10.1016/j.chemphys.2007.04.007
65. T. Fleig, S. Knecht, and C. Httig, J. Phys. Chem. A 111, 5482 (2007). 10.1021/jp0669409
66. T. Frster, Delocalized excitation and excitation transfer., in Modern Quantum Chemistry, edited by, O. Sinanoglu, (Academic, New York, 1965), Chap. III B, p. 93.
67. J. A. Frey, R. Leist, C. Tanner, H. M. Frey, and S. Leutwyler, J. Chem. Phys. 125, 114308 (2006). 10.1063/1.2338042
68. G. Varsanyi, Assignment for Vibrational Spectra of 700 Benzene Derivatives (Wiley, New York, 1974).