Ab Initio description of photoabsorption and electron transfer in a doubly-linked porphyrin-fullerene dyad

Journal of Computational Chemistry

Volumn 30, Issue 8, 2009, Pages 1194-1201

  Cramariuc, Oana ^a   Hukka, Terttu I ^a   Rantala, Tapio T ^a   Lemmetyinen, Helge ^a  

^a TAMPERE UNIVERSITY OF TECHNOLOGY   (Finland)

Author keywords

CC2; Charge transfer; DFT; Dyad; Fullerene; Porphyrin

Indexed keywords

AB INITIO; CC2; CT COMPLEX; DFT; DONOR-ACCEPTOR; DYAD; ELECTRON TRANSFER; FULLERENE DYADS; FUNCTIONALS; HYBRID FUNCTIONALS; LOCALLY EXCITED STATE; MOLECULAR DYNAMICS SIMULATIONS; PHOTOABSORPTION; RELATIVE ORIENTATION; SOLVATION MODELS; WAVE-FUNCTION BASED METHODS;

CHARGE TRANSFER; DYNAMICS; EXCITATION ENERGY; EXCITED STATES; FULLERENES; GROUND STATE; ION EXCHANGE; MASS TRANSFER; MOLECULAR DYNAMICS; PROBABILITY DENSITY FUNCTION; RADIATION;

PORPHYRINS;

FULLERENE DERIVATIVE; PORPHYRIN;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; ELECTRON TRANSPORT; PHOTOCHEMISTRY; QUANTUM THEORY;

COMPUTER SIMULATION; ELECTRON TRANSPORT; FULLERENES; MODELS, CHEMICAL; MOLECULAR STRUCTURE; PHOTOCHEMISTRY; PORPHYRINS; QUANTUM THEORY;

EID: 66449125305     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21143     Document Type: Article

References (53)

1. Cramariuc, O.; Hukka, T. I.; Rantala, T. T.; Lemmetyinen, H. J Phys Chem A 2006, 110, 12470.
2. Tappura, K.; Cramariuc, O.; Toivonen, T. L. J.; Hukka, T. I.; Rantala, T. T. Chem Phys Lett 2006, 424, 156.
3. Ruiz, E.; Salahub, D. R.; Vela, A. J Phys Chem 1996, 100, 12265.
4. Phillips, J. A.; Cramer, C. J. J Chem Theory Comput 2005, 1, 827.
5. Chukharev, V.; Tkachenko, N. V.; Efimov, A.; Guldi, D. M.; Hirsch, A.; Scheloske, M.; Lemmetyinen, H. J Phys Chem B 2004,108,16377.
6. Vehmanen, V.; Tkachenko, N. V.; Imahori, H.; Fukuzumi, S.; Lem-metyinen, H. Spectrochim Acta Part A 2001, 57, 2229.
7. Vehmanen, V.; PhD Thesis, Tampere University of Technology, Finland, November 2002.
8. Luo, C.; Guldi, D. M.; Imahori, H.; Tamaki, K.; Sakata, Y. J Am Chem Soc 2000, 122, 6535.
9. Schuster, D. I.; Cheng, P.; Jarowski, P. D.; Guldi, D. M.; Luo, C.; Echegoyen, L.; Pyo, S.; Holzwarth, A. R.; Braslavsky, S. E.; Williams, R. M.; Klihm, G. J Am Chem Soc 2004, 126, 7257.
10. Kesti, T. PhD Thesis, Tampere University of Technology, Finland, December 2002.
11. Tkachenko, N. V.; Rantala, L.; Tauber, A. Y.; Helaja, J.; Hynninen, P. H.; Lemmetyinen, H. J Am Chem Soc 1999, 121, 9378.
12. Vehmanen, V.; Tkachenko, N. V.; Tauber, A. Y.; Hynninen, P.; Lemmetyinen, H. Chem Phys Lett 2001, 345, 213.
13. Vehmanen, V.; Tkachenko, N. V.; Efimov, A.; Damlin, P.; Ivaska, A.; Lemmetyinen, H. J Phys Chem A 2002, 106, 8029.
14. Kesti, T. J.; Tkachenko, N. V.; Vehmanen, V.; Yamada, H.; Imahori, H.; Fukuzumi, S.; Lemmetyinen, H. J Am Chem Soc 2002, 124, 8067.
15. Tkachenko, N. V.; Lemmetyinen, H.; Sonoda, J.; Ohkubo, K.; Sato, T.; Imahori, H.; Fukuzumi, S. J Phys Chem A 2003, 107, 8834.
16. Imahori, H.; Tkachenko, N. V.; Vehmanen, V.; Tamaki, K.; Lemme- tyinen, H.; Sakata, Y.; Fukuzumi, S. J Phys Chem A 2001, 105, 1750.
17. Slater, J. C. Phys Rev 1951, 81, 385.
18. Vosko, S. H.; Wilk, L.; Nusair, M. Can J Phys 1980, 58, 1200.
19. 19.Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys Rev Lett 1996, 77, 3865.
20. Becke, A. D. J Chem Phys 1993, 98, 5648.
21. Becke, A. D. J Chem Phys 1993, 98, 1372.
22. Schafer, A.; Horn, H.; Ahlrichs, R. J Chem Phys 1992, 97, 2571.
23. Dunning, T. H., Jr. Chem Phys 1989, 90, 1007.
24. Eichkorn, K.; Treutler, O.; Öhm, H.; Häser, M.; Ahlrichs, R. Chem Phys Lett 1995, 240, 283.
25. Furche, F.; Ahlrichs, R. J Chem Phys 2002, 117, 7433.
26. Ahlrichs, R.; Bär, M.; Häser, M.; Kälmel, C. Chem Phys Lett 1989, 162, 165.
27. Christiansen, O.; Koch, H.; Jørgensen, P. Chem Phys Lett 1995, 243, 409.
28. Hattig, C.; Wiegend, F. J Chem Phys 2000, 113, 5154.
29. Head-Gordon, M.; Rico, R. J.; Oumi, M.; Lee, T. J. Chem Phys Lett 1994, 219, 21.
30. Kohn, A.; Hattig, C. J Chem Phys 2003, 119, 5021.
31. Onsager, L. J Am Chem Soc 1936, 58, 1486.
32. Zhana, C.-G.; Chipman, D. M. J Chem Phys 1998, 109, 10543.
33. Wong, M. W.; Wiberg, K. B.; Frisch, M. J. J Am Chem Soc 1992, 114, 1645.
34. Seminario, J. M., Eds. Recent Developments and Applications of Modern Density Functional Theory (Theoretical and Computational Chemistry) (Hardcover), 1st Ed.; Elsevier Science, 1996; pp. 415-426.
35. Ciofini, I.; Adamo, C.; Chermette, H. Chem Phys 2005, 309, 67.
36. Zhang, G.; Musgrave, C. B. J Phys Chem A 2007, 111, 1554.
37. Sala, F. D. Theor Chem Acc 2007, 117, 981.
38. Dreuw, A.; Weisman, J. L.; Head-Gordon, M. J Chem Phys 2003, 119, 2943.
39. Christiansen, O.; Hättig, C.; Jørgensen, P. Spectrochim Acta A 1999, 55, 509.
40. Kadantsev, E. S.; Scott, M. J.; Rubio, A. J Chem Phys 2006, 124, 134901.
41. Grimme, S.; Izgorodina, E. I. Chem Phys 2004, 305, 223.
42. Head-Gordon, M.; Oumi, M.; Maurice, D. Mol Phys 1999, 96, 593.
43. Lee, T. J.; Parthiban, S.; Head-Gordon, M. Spectrochim Acta A 1999, 55, 561.
44. Parac, M.; Grimme, S. J Phys Chem A 2002, 106, 6844.
45. Köhn, A.; Hättig, C. J Chem Phys 2003, 119, 5021.
46. Aquino, A. J. A.; Lischka, H.; Hattig, C. J Phys Chem A 2005, 109, 3201.
47. Janssen, C. L.; Nielsen, I. M. B. Chem Phys Lett 1998, 290, 423.
48. Aquino, A. J. A.; Lischka, H.; Hattig, C. J Phys Chem A 2005, 109, 3201.
49. Parussel, A. B. J. Phys Chem Chem Phys 2000, 2, 5545.
50. Marcus, R. A. Annu Rev Phys Chem 1964, 15, 155.
51. Furche, F.; Ahlrichs, R. J Chem Phys 2002, 117, 7433.
52. Rappoport, D.; Furche, F. J Am Chem Soc 2004, 126, 1277.
53. Sundholm, D. Phys Chem Chem Phys 2000, 2, 2275.