Theoretical modelling of photoactive molecular systems: Insights using the density functional theory

Comptes Rendus Chimie

Volumn 9, Issue 2, 2006, Pages 226-239

  Ciofini, Ilaria ^a   Lainé, Philippe P ^b   Bedioui, Fethi ^a   Daul, Claude A ^c   Adamo, Carlo ^a  

^a PSL RESEARCH UNIVERSITY   (France)

^b UNIVERSITÉ PARIS DESCARTES   (France)

^c UNIVERSITY OF FRIBOURG   (Switzerland)

Author keywords

Charge separated state; Density Functional Theory; Inorganic dyads; Photo triggered linkage isomerisation; Photoinduced ET; Time Dependent DFT

Indexed keywords

EID: 30944447842     PISSN: 16310748     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.crci.2005.03.023     Document Type: Short Survey

References (80)

1. W. Koch M.C. Holthausen A Chemist's Guide to Density Functional Theory 2000 Wiley-VCH Weinheim, Germany
2. C. Adamo A. di Matteo V. Barone Adv. Quantum Chem. 36 1999 45
3. K. Burke J.P. Perdew Y. Wang J.F. Dobson G. Vignale M.P. Das Electronic density functional theory: Recent progress and new derivations 1997 Plenum Press New York
4. (a) P. Boulet, H. Chermette, C. A. Daul, F. Gilardoni, F. Rogemond, J. Weber, G. Zuber, J. Phys. Chem. A 105 (2001) 885; (b) P. Boulet, H. Chermette, J. Weber, Inorg. Chem. 40 (2001) 7032.
5. (b) P. Boulet, H. Chermette, J. Weber, Inorg. Chem. 40 (2001) 7032.
6. I. Ciofini C. Adamo J. Chem. Phys. A 105 2001 1086
7. V. Cavillot B. Champagne Chem. Phys. Lett. 354 2002 449
8. C. Adamo V. Barone Theor. Chem. Acc. 105 2000 169
9. I.R. Farrell J. van Slageren S. Zalis A. Vlcek Inorg. Chim. Acta 315 2001 44
10. C. Jamorski Jödicke H.P. Lüthi J. Am. Chem. Soc. 125 2003 252
11. K. Zheng J. Wang Y. Shen W. Peng F. Yun J. Comput. Chem. 23 2002 436
12. M. Ziegler A. von Zelewsky Coord. Chem. Rev. 177 1998 257
13. A. Broo P. Lincoln Inorg. Chem. 36 1997 2544
14. N.H. Damrauer T.R. Boussie M. Deveney J.K. McCusker J. Am. Chem. Soc. 119 1997 8253
15. Y. Wakatsuki N. Koga H. Yamazaki K. Morokuma J. Am. Chem. Soc. 116 1994 8105
16. L.T. Zhang J. Ko M.J. Ondrechen J. Am. Chem. Soc. 109 1987 1666
17. (a) C. A. Daul, E. J. Baerends, P. Vornooijs, Inorg. Chem. 33 (1994) 3538;
18. (b) G. Albano, P. Belser, C. A. Daul, Inorg. Chem. 40 (2001) 1408;
19. (c) S. Fantacci, F. De Angelis, A. Selloni, J. Am. Chem. Soc. 125 (2003) 4381.
20. D.S. Seneviratne M.J. Uddin V. Swayambunathan H.B. Schlegel J.F. Endicott Inorg. Chem. 41 2002 1502
21. P.J. Hay J. Phys. Chem. A 106 2002 1634
22. J.F. Guillemoles V. Barone L. Joubert C. Adamo J. Phys. Chem. A 106 2002 11354
23. J. Monat J.H. Rodriguez J.K. McCusker J. Phys. Chem. A 106 2002 7399
24. S. Hazebroucq L. Joubert I. Ciofini C. Adamo Theor. Chem. Acc. 111 2004 188
25. (a) Md, K. Nazeeruddin, S. M. Zakeeruddin, R. Humphry-Baker, S. I. Gorelsky, A. B. P. Lever, M. Grätzel, Coord. Chem. Rev. 208 (2000) 213;
26. (b) T. Fiebig, C. Wan, O. S. Kelly, J. K. Barton, A. H. Zewail, Proc. Natl Acad. Sci. USA 96 (1999) 1187.
27. (a) G. Estiú F.D. Cukiernik P. Maldivi O. Poizat, Inorg. Chem. 38, (1999) 3030;
28. (b) A. Amini, A. Harriman, J. Phys. Chem. A 108 (2004) 1242.
29. (a) J.-M. Lehn, Angew. Chem. Int. Ed. Engl. 29 (1990) 1304;
30. (b) J.-M. Lehn, Angew. Chem. Int. Ed. Engl. 27 (1988) 89.
31. A. Aviram M.A. Ratner Chem. Phys. Lett. 29 1974 277
32. (a) A. Juris, V. Balzani, F. Barigelletti, P. Belser, A. Von Zelewsky, Coord. Chem. Rev. 84 (1988) 85;
33. (b) T. J. Meyer, Acc. Chem. Res. 22 (1989) 163.
34. (a) V. Balzani, A. Juris, M. Venturi, S. Campagna, S. Serroni, Chem. Rev. 96 (1996) 759;
35. (b) V. Balzani, F. Scandola, Supramolecular Photochemistry, Ellis Horwood, Chichester, 1991;
36. (c) V. Balzani, L. Moggi, F. Scandola, in: V. Balzani (Ed.), Supramolecular Photochemistry, D. Reidel Publishing Co., Dordrecht, The Netherlands, 1987, pp. 1-28.
37. (a) A. P. De Silva, N. D. McClenaghan, Chem. Eur. J. 10 (2004) 574 and references therein.
38. N. Krauß Curr. Opin. Chem. Biol. 7 2003 540
39. For recent examples, see: (a) optical/photochromism: M. Irie, (Guest Editor), Chem. Rev. 100, (2000) 1683;
40. (b) chiroptical: B.L. Feringa, Acc. Chem. Res. 34 (2001) 504;
41. (c) photochemical/luminescence: O.S. Wenger, L.M. Henling, M.W. Day, J.R. Winkler, H.B. Gray, Inorg. Chem. 43 (2004) 2043;
42. (d) NLO: B.J. Coe, Chem. Eur. J. 5 (1999) 2464;
43. (e) electrochemical: R.H. Mitchell, R.T. Ward, Y. Chen, Y. Wang, S.A. Weerawarna, P.W. Dibble, M.J. Marsella, A. Almutairi, Z.-Q. Wang, J. Am. Chem. Soc. 125 (2003) 2974;
44. (f) electron transport: S. Fraysse C. Coudret J.-P. Launay, Eur. J. Inorg. Chem. (2000) 1581;
45. (g) magnetism: I. Ratera, D. Ruiz-Molina, J. Vidal-Gancedo, J.J. Novoa, K. Wurst, J. -F. Létard, C. Rovira, J. Veciana, J. Chem. Eur. J. 10 (2004) 603.
46. (a) C. Joachim, J. K. Gimzewski, A. Aviram, Nature 408 (2000) 541;
47. (b) J.-P. Launay (Ed.), Molecular Electronics (special issue), N. J. Chem. 15 (1991).
48. D. Gust T.A. Moore A.L. Moore Acc. Chem. Res. 34 2001 40
49. E. Baranoff J.-P. Collin L. Flamigni J.-P. Sauvage Chem. Soc. Rev. 33 2004 147
50. (a) H. Imahori, H. Norieda, H. Yamada, Y. Nishimura, I. Yamazaki, Y. Sakata, S. Fukuzumi, J. Am. Chem. Soc. 123 (2001) 100;
51. (b) A. Hagfeldt, M. Grátzel, Acc. Chem. Res. 33 (2000) 269;
52. (c) C. A. Bignozzi, R. Argazzi, M. T. Indelli, F. Scandola, Sol. Energy Mater. Sol. Cells 32 (1994) 229;
53. d) B. O'Regan, M, Grätzel, Nature 353 (1991) 737.
54. Gaussian 98, Revision A.7 1998 Gaussian, Inc. Pittsburgh PA
55. A.D. Becke J. Chem. Phys. 98 1993 5648
56. C. Lee W. Yang R.G. Parr Phys. Rev. B 37 1988 785
57. T.H. Dunning Jr. P.J. Hay H.F. Schaefer III Modern Theoretical Chemistry 1976 Plenum Press New York 1-28
58. J. Hay W.R. Wadt J. Chem. Phys. 82 1985 299
59. M.M. Francl W.J. Petro W.J. Hehre J.S. Binkley M.-H. Gordon D.J. DeFree J.A. Pople J. Chem. Phys. 77 1982 3654
60. Gaussian Development Version, Revision A.01 2003 Gaussian, Inc. Pittsburgh PA
61. C. Adamo V. Barone J. Chem. Phys. 110 1999 6158
62. J.P. Perdew K. Burke M. Ernzerhof Phys. Rev. Lett. 77 1996 3865
63. C. Adamo V. Barone Chem. Phys. Lett. 274 1997 242
64. J.J. Rack J.R. Winkler H.B. Gray J. Am. Chem. Soc. 123 2001 2432
65. M.J. Root E. Deutsch Inorg. Chem. 24 1985 1464
66. L. Roeker J.C. Dobson W.J. Vining T.J. Meyer Inorg. Chem. 26 1987 779
67. M. Smith J. Gibson C. Young J. Broomhead P. Junk F. Keene Eur. J. Inorg. Chem. 2000 1365
68. I. Ciofini C.A. Daul C. Adamo J. Phys. Chem. A 107 2003 11182
69. (a) N. Watanabe, N. Kihara, Y. Furusho, T. Takata, Y. Araki, O. Ito, Angew. Chem. Int. Ed. 42 (2003) 681;
70. (b) H. Dürr, S. Bossmann, Acc. Chem. Res. 34 (2001) 905 and references therein.
71. P. Lainé E. Amouyal Chem. Commun. 1999 935
72. P. Lainé F. Bedioui P. Ochsenbein V. Marvaud M. Bonin E. Amouyal J. Am. Chem. Soc. 124 2002 1364
73. P. Lainé F. Bedioui E. Amouyal V. Albin F. Berruyer-Penaud Chem. Eur. J. 8 2002 3162
74. M. Konstantaki E. Koudoumas S. Couris P. Lainé E. Amouyal S. Leach J. Phys. Chem. B 105 2001 10797
75. (a) Y.-Z. Hu, S. Tsukiji, S. Shinkai, S. Oishi, I. Hamachi, J. Am. Chem. Soc. 122 (2000) 241;
76. (b) Y.-Z. Hu, H. Takashima, S. Tsukiji, S. Shinkai, T. Nagamune, S. Oishi, I. Hamachi, Chem. Eur. J. 6 (2000) 1907.
77. O. Johansson M. Borgström R. Lomoth M. Palmblad J. Bergquist L. Hammarström L. Sun B. Åkermark Inorg. Chem. 42 2003 2908
78. I. Ciofini P.P. Lainé F. Bedioui C. Adamo J. Am. Chem. Soc. 126 2004 10763
79. E. Amouyal M. Mouallem-Bahout G. Calzaferri J. Phys. Chem. 95 1991 7641
80. J.P. Collin S. Guillerez J.-P. Sauvage F. Barigelletti L. De Cola L. Flamigni V. Balzani Inorg. Chem. 31 1992 4112