A density functional theory (DFT) and time-dependent density functional theory (TDDFT) study on optical transitions in oligo(p-phenylenevinylene)- fullerene dyads and the applicability to resonant energy transfer

Journal of Physical Chemistry A

Volumn 111, Issue 22, 2007, Pages 4821-4828

  Toivonen, Teemu L J ^a   Hukka, Terttu I ^a  

^a TAMPERE UNIVERSITY OF TECHNOLOGY   (Finland)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC COUPLING; RESONANT ENERGY TRANSFER; TIME DEPENDENT DENSITY FUNCTIONAL THEORY (TDDFT); TRANSITION ENERGIES;

AROMATIC COMPOUNDS; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; ENERGY TRANSFER; FERMI LEVEL; OPTICAL TRANSITIONS;

FULLERENES;

FULLERENE DERIVATIVE; OLIGO(P PHENYLENEVINYLENE) N METHYLFULLEROPYRROLIDINE; OLIGO(P-PHENYLENEVINYLENE)-N-METHYLFULLEROPYRROLIDINE; POLYVINYL DERIVATIVE; UNCLASSIFIED DRUG;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; ENERGY TRANSFER; OPTICS; QUANTUM THEORY; TIME;

ENERGY TRANSFER; FULLERENES; MODELS, CHEMICAL; MOLECULAR STRUCTURE; OPTICS; POLYVINYLS; QUANTUM THEORY; TIME FACTORS;

EID: 34250779302     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp068413v     Document Type: Article

References (48)

1. Friend, R. H.; Gymer, R. W.; Holmes, A. B.; Burroughes, J. H.; Marks, R. N.; Taliani, C.; Bradley, D. C. C.; Dos Santos, D. A.; Brédas, J.-L.; Lögdlund, M.; Salaneck, W. R. Nature (London) 1999, 397, 121.
2. Halls, J. J. M.; Walsh, C. A.; Greenham, N. C.; Marseglia, E. A.; Friend, R. H.; Moratti, S. C.; Holmes, A. B. Nature 1995, 376,498.
3. Brabec, C. J.; Sariciftci, N. S.; Hummelen, J. C. Adv. Funct. Mater. 2001, 11,15.
4. Burroughes, J. H.; Bradley, D. D. C.; Brown, A. R.; Marks, R. N.; Mackay, K.; Friend, R. H.; Burns, P. L.; Holmes, A. B. Nature (London) 1990, 347,539.
5. Sariciftci, N. S.; Smilowitz, L.; Heeger, A. J.; Wudl, F. Science 1992, 258,1474.
6. Yu, G.; Gao, J.; Hummelen, J. C.; Wudl, F.; Heeger, A. J. Science 1995, 270,1789.
7. Kraabel, B.; McBranch, D.; Sariciftci, N. S.; Heeger, A. J. Phys. Rev. B 1994, 50,18543.
8. Kraabel, B.; Hummelen, J. C.; Vacar, D.; Moses, D.; Sariciftci, N. S.; Heeger, A. J. J. Chem. Phys. 1996, 104,4267.
9. Brabec, C. J.; Zerza, G.; Cerullo, G.; De Silvesteri, S.; Luzzati, S.; Hummelen, J. C.; Sariciftci, N. S. Chem. Phys. Lett. 2001, 340,232.
10. Moses, D.; Dogariu, A.; Heeger, A. J. Chem. Phys. Lett. 2000, 316,356.
11. van Hal, P. A.; Janssen, R. A. J.; Lanzani, G.; Cerullo, G.; Zavelani-Rossi, M.; De Silvestri, S. J. Phys. Rev. B. 2001, 64,075206.
12. van Hal, P. A.; Meskers, S. C. J.; Janssen, R. A. J. Appl. Phys. A 2004, 79,41.
13. Maggini, M.; Scorrano, G. J. Am. Chem. Soc. 1993, 115,9798.
14. Förster, T. Ann. Phys. 1948, 2,55.
15. Czikklely, V.; Forsterling, H. D.; Kühn, H. Chem. Phys. Lett. 1970, 6,207.
16. Hukka, T. I.; Toivonen, T.; Hennebicq, E.; Brédas, J.-L.; Janssen, R. A. J.; Beljonne, D. Adv. Mater. 2006, 18,1301.
17. Hohenberg, P.; Kohn, W. Phys. Rev. B 1964, 136, B864.
18. Kohn, W.; Sham, L. Phys. Rev. A 1965, 140, A1133.
19. Koch, W.; Holthausen, M. C. A Chemist's Guide to Density Functional Theory, Second Edition; Wiley-VCH: Weinheim, Germany,2001.
20. Seminario, J. M. Recent Developments and Applications of Modern Density Functional Theory; Elsevier: Amsterdam,1996.
21. Furche, F.; Ahlrichs, R. J. Chem. Phys. 2002, 117,7433.
22. Dirac, P. A. M. Proc. R. Soc. London A 1929, 123,714.
23. Perdew, J. P.; Wang, Y. Phys. Rev. B 1992, 45,13244.
24. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77,3865.
25. Slater, J. C. Phys. Rev. 1951, 81,385.
26. Perdew, J. P.; Ernzerhof, M.; Burke, K. J. Chem. Phys. 1996, 105,9982.
27. Pogantsch, A.; Heimel, G.; Zojer, E. J. Chem. Phys. 2002, 117,5921.
28. Schäfer, A.; Horn, H.; Ahlrichs, R. J. Chem. Phys. 1992, 97,2571.
29. Schäfer, A.; Huber, C.; Ahlrichs, R. J. Chem. Phys. 1994, 100,5829.
30. Dunning, T. H., Jr. J. Chem. Phys. 1989, 90,1007.
31. Ahlrichs, R.; Bär, M.; Häser, M.; Horn, H.; Kölmel, C. Chem. Phys. Lett. 1989, 162,165.
32. Treutler, O.; Ahlrichs, R. J. Chem. Phys. 1995, 102,346.
33. Peeters, E.; Ramos, A. M.; Meskers, S. C. J.; Janssen, R. A. J. J. Chem. Phys. 2000, 112,9445.
34. Beljonne, D.; Shuai, Z.; Friend, R. H.; Brédas, J. L. J. Chem. Phys. 1995, 102,2042.
35. Corail, J.; Beljonne, D.; Heller, C. M.; Campbell, I. H.; Launch, B. K.; Smith, D. L.; Bradley, D. D. C.; Müllen, K.; Brédas, J. L. Chem. Phys. Lett. 1997, 278,139.
36. Champagne, B.; Perpète, E. A.; van Gisbergen, S. J. A.; Baerends, E.-J.; Snijders, J. G.; Soubra-Ghaoui, C.; Robins, K. A.; Kirtman, B. J. Chem. Phys. 1998, 109,10489.
37. van Faasen, M.; de Boeij, P. L. J. Chem. Phys. 2004, 121,10707.
38. Peeters, E.; van Hai, P. A.; Knol, J.; Brabec, C. J.; Sariciftci, N. S.; Hummelen, J. C.; Janssen, R. A. J. J. Phys. Chem. B 2000, 104,10174.
39. Dreuw, A.; Weisman, J. L.; Head-Gordon, M. J. Chem. Phys. 2003, 119,2943.
40. Tozer, D. J. J. Chem. Phys. 2003, 119,12697.
41. Dreuw, A.; Head-Gordon, M. J. Am. Chem. Soc. 2004, 126,4007.
42. Hennebicq, E.; Pourtois, G.; Scholes, G. D.; Herz, L. M.; Russell, D. M.; Silva, C.; Setayesh, S.; Grimsdale, A. C.; Müllen, K.; Brédas, J.-L.; Beljonne, D. J. Am. Chem. Soc. 2005, 127,4744.
43. Murrel, J. N.; Tanaka, J. J. Mol. Phys. 1964, 7,364.
44. Krueger, B. P.; Scholes, G. D.; Fleming, G. R. J. Phys. Chem. B 1998, 102,5378.
45. Markovitsi, D.; Germain, A.; Millié, P.; Lécuyer, P.; Gallos, L.; Argyrakis, P.; Bengs, H.; Ringsdorf, H. J. Phys. Chem. 1995, 99,1005.
46. Lax, M. J. Chem. Phys. 1952, 20,1752.
47. May, V.; Kühn, O. Charge and Energy Transfer Dynamics in Molecular Systems, 2nd Edition; Wiley - VCH, Weinheim, Germany,2004.
48. Karaburnaliev, S.; Bittner, E.; Baumgarten, M. J. Chem. Phys. 2001, 114,5863.