Variational approach to electron transfer in bridged diruthenium complexes

Zeitschrift fur Physikalische Chemie

Volumn 218, Issue 5, 2004, Pages 611-622

  Vollmer, Elena ^a   Kordel, Mattias ^a,b   Koslowski, Thorsten ^c  

^a UNIVERSITY OF KARLSRUHE   (Germany)

^b KARLSRUHE INSTITUTE OF TECHNOLOGY   (Germany)

^c UNIVERSITY OF FREIBURG   (Germany)

Author keywords

Electron Transfer; Kinetics; Theoretical Chemistry; Transport

Indexed keywords

CHARGE TRANSFER; ELECTRON TRANSITIONS; ELECTRON TRANSPORT PROPERTIES; ELECTRONIC STRUCTURE; ENZYME KINETICS; HARTREE APPROXIMATION; MOLECULAR PHYSICS; POTENTIAL ENERGY; QUANTUM CHEMISTRY; RUTHENIUM COMPOUNDS;

CHARGE DELOCALIZATION; ELECTRON TRANSFER; ELECTRON-TRANSFER REACTIONS; MEAN FIELD APPROXIMATION; THEORETICAL CHEMISTRY; TIGHT-BINDING HAMILTONIANS; TRANSPORT; VARIATIONAL APPROACHES;

HAMILTONIANS;

RUTHENIUM COMPLEX;

ARTICLE; ELECTRON TRANSPORT; MATHEMATICAL COMPUTING; POLARIZATION; STRUCTURE ANALYSIS;

EID: 2442604169     PISSN: 09429352     EISSN: None     Source Type: Journal    
DOI: 10.1524/zpch.218.5.611.30501     Document Type: Article

References (64)

1. A. M. Kuznetsov and J. Ulstrup, Electron Transfer in Chemistry and Biology, Wiley-VCH, Weinheim (1998).
2. V. May and O. Kühn, Charge and Energy Transfer Dynamics in Molecular Systems, VCH, Berlin (2000).
3. M. Saraste, Science 283 (1999) 1488.
4. J. Jortner and M. Bixon, Eds., Electron Transfer - from Isolated Molecules to Biomolecules, Part One, Adv. Chem. Phys. 106 (1999); - , Part Two, - , 107 (1999).
5. J. Jortner and M. Bixon, Eds., Electron Transfer - from Isolated Molecules to Biomolecules, Part One, Adv. Chem. Phys. 106 (1999); - , Part Two, - , 107 (1999).
6. D. K. Demadis, C. M. Hartshorn, and T. J. Meyer, Chem. Rev. 101 (2001) 2655.
7. C. M. Moser, C. C. Page, X. Chen, and P. L. Dutton, Subcellular Biochem. 35 (2000) 1.
8. A. M. Kuznetsov and J. Ulstrup, Electrochim. Acta 45 (2000) 2339.
9. A. Warshel, Acc. Chem. Res. 35 (2002) 385.
10. T. Ichiye, in Computational Biochemistry and Biophysics, O. M. Becker, Ed., Marcel Dekker, New York (2001).
11. W. Kaim, A. Klein, and M. Glöckle, Acc. Chem. Res. 33 (2000) 755.
12. M. B. Robin and P. Day, Adv. Inorg. Chem. Radiochem. 10 (1967) 247; P. Day, Int. Rev. Phys. Chem. 1 (1981) 194.
13. M. B. Robin and P. Day, Adv. Inorg. Chem. Radiochem. 10 (1967) 247; P. Day, Int. Rev. Phys. Chem. 1 (1981) 194.
14. P. A. Cox, The Electronic Structure and Chemistry of Solids, Oxford University Press, Oxford (1987).
15. C. Creutz and H. Taube, J. Am. Chem. Soc. 91 (1969) 3988; -, J. Am. Chem. Soc. 95 (1973) 1086.
16. C. Creutz and H. Taube, J. Am. Chem. Soc. 91 (1969) 3988; -, J. Am. Chem. Soc. 95 (1973) 1086.
17. H. K. Rau, N. DeJonge, and W. Haehnel, PNAS 95 (1998) 11526; N. DeJonge, H. K. Rau, and W. Haehnel, Z. Phys. Chem. NF 213 (1999) 175; H. K. Rau, N. DeJonge, and W. Haehnel, Angew. Chem. Int. Ed. 39 (2000) 251.
18. H. K. Rau, N. DeJonge, and W. Haehnel, PNAS 95 (1998) 11526; N. DeJonge, H. K. Rau, and W. Haehnel, Z. Phys. Chem. NF 213 (1999) 175; H. K. Rau, N. DeJonge, and W. Haehnel, Angew. Chem. Int. Ed. 39 (2000) 251.
19. H. K. Rau, N. DeJonge, and W. Haehnel, PNAS 95 (1998) 11526; N. DeJonge, H. K. Rau, and W. Haehnel, Z. Phys. Chem. NF 213 (1999) 175; H. K. Rau, N. DeJonge, and W. Haehnel, Angew. Chem. Int. Ed. 39 (2000) 251.
20. C. Lambert and G. Nöll, JACS 121 (1999) 8434; C. Lambert, J. Chem. Soc. Perkin Trans. 2 (1999) 579.
21. C. Lambert and G. Nöll, JACS 121 (1999) 8434; C. Lambert, J. Chem. Soc. Perkin Trans. 2 (1999) 579.
22. T. Bartik, W. Weng, J. A. Ramsden, S. Szafert, S. B. Falloon, A. M. Arif, and J. A. Gladysz, J. Am. Chem. Soc. 120 (1998) 11071.
23. F. Salaymeh, S. Berhane, R. Yusof, R. de la Rosa, E. Y. Fung, R. Matamaros, K. W. Lau, Q. Zheng, E. M. Kober, and J. C. Curtis, Inorg. Chem. 32 (1993) 3895.
24. J. T. Hupp, Y. Dong, R. L. Blackbourn, and H. Lu, J. Phys. Chem. 97 (1993) 3278.
25. J. T. Hupp and T. J. Meyer, Inorg. Chem. 26 (1987) 2332.
26. V. Petrov, J. T. Hupp, C. Mottley, and L. C. Mann, J. Am. Chem. Soc. 116 (1994) 2171.
27. J. T. Hupp, G. A. Neyhart, T. J. Meyer, and E. M. Kober, J. Phys. Chem. 96 (1992) 10820.
28. S. Woitellier, J. P. Launay, and C. W. Spangler, Inorg. Chem. 28 (1988) 758.
29. C. R. Treadway, M. G. Hill, and J. K. Barton, Chem. Phys. 281 (2002) 409; S. Delaney and J. K. Barton, J. Org. Chem. 68 (2003) 6475; D. R. Casimiro, J. H. Richards, J. R. Winkler, and H. B. Gray, J. Phys. Chem. 97 (1993) 13073.
30. C. R. Treadway, M. G. Hill, and J. K. Barton, Chem. Phys. 281 (2002) 409; S. Delaney and J. K. Barton, J. Org. Chem. 68 (2003) 6475; D. R. Casimiro, J. H. Richards, J. R. Winkler, and H. B. Gray, J. Phys. Chem. 97 (1993) 13073.
31. C. R. Treadway, M. G. Hill, and J. K. Barton, Chem. Phys. 281 (2002) 409; S. Delaney and J. K. Barton, J. Org. Chem. 68 (2003) 6475; D. R. Casimiro, J. H. Richards, J. R. Winkler, and H. B. Gray, J. Phys. Chem. 97 (1993) 13073.
32. R. A. Marcus, J. Chem. Phys. 24 (1956) 966; -, J. Chem. Phys. 24 (1956) 979; -, Ann. Rev. Phys. Chem. 15 (1964) 155.
33. R. A. Marcus, J. Chem. Phys. 24 (1956) 966; -, J. Chem. Phys. 24 (1956) 979; -, Ann. Rev. Phys. Chem. 15 (1964) 155.
34. R. A. Marcus, J. Chem. Phys. 24 (1956) 966; -, J. Chem. Phys. 24 (1956) 979; -, Ann. Rev. Phys. Chem. 15 (1964) 155.
35. N. S. Hush, Trans. Faraday Soc. 57 (1961) 557.
36. V. G. Levich and R. R. Dogonadze, Dokl. Phys. Chem. 124 (1959) 9.
37. N. F. Mott and R. W. Gurney, Electronic Processes in Ionic Crystals, Clarendon Press, Oxford (1940) p. 116.
38. T. Koslowski, J. Chem. Phys. 113 (2000) 10703.
39. T. Koslowski, Z. Phys. Chem. 215 (2001) 1625.
40. N. Utz and T. Koslowski, Chem. Phys. 282 (2002) 389.
41. T. Koslowski, A. Jurjiu, and A. Blumen, J. Phys. Chem. B 108 (2004) 3283.
42. T. Koslowski, T. Cramer, and S. Krapf, submitted for publication; T. Cramer, S. Krapf, and T. Koslowski, submitted for publication.
43. T. Koslowski, T. Cramer, and S. Krapf, submitted for publication; T. Cramer, S. Krapf, and T. Koslowski, submitted for publication.
44. W. A. Harrison, Electronic Structure and the Properties of Solids, Freeman, San Francisco (1980).
45. L. Pauling, General Chemistry, 3rd ed., appendix VIII, Freeman, San Francisco (1970).
46. A. Georges, G. Kotliar, W. Krauth, and M. J. Rozenberg, Rev. Mod. Phys. 68 (1996) 13.
47. R. Micnas, J. Ranninger, and S. Robaskiewicz, Rev. Mod. Phys. 62 (1990) 113; S.-Q. Shen, Int. J. Mod. Phys. B 12 (1998) 709; F. Mancini, M. Marinaro, and H. Matsumoto, Int. J. Mod. Phys. B 10 (1996) 1717.
48. R. Micnas, J. Ranninger, and S. Robaskiewicz, Rev. Mod. Phys. 62 (1990) 113; S.-Q. Shen, Int. J. Mod. Phys. B 12 (1998) 709; F. Mancini, M. Marinaro, and H. Matsumoto, Int. J. Mod. Phys. B 10 (1996) 1717.
49. R. Micnas, J. Ranninger, and S. Robaskiewicz, Rev. Mod. Phys. 62 (1990) 113; S.-Q. Shen, Int. J. Mod. Phys. B 12 (1998) 709; F. Mancini, M. Marinaro, and H. Matsumoto, Int. J. Mod. Phys. B 10 (1996) 1717.
50. J. Hubbard, Proc. R. Soc. A 276 (1963) 238; -, Proc. R. Soc. A 281 (1964) 401.
51. J. Hubbard, Proc. R. Soc. A 276 (1963) 238; -, Proc. R. Soc. A 281 (1964) 401.
52. D. C. Licciardello, D. L. Stein, and F. D. M. Haldane, Phil. Mag. B 43 (1981) 189.
53. P. Fulde, Electron Correlation in Molecules and Solids, Springer-Verlag, Berlin, Heidelberg, New York (1991).
54. T. Koslowski, D. G. Rowan, and D.E. Logan, Ber. Bunsenges. Phys. Chem. 100 (1996) 101 and references therein.
55. J. K. Hwang and A. Warshel, J. Am. Chem. Soc. 109 (1987) 715.
56. R. A. Kuharski, J. S. Bader, D. Chandler, M. Sprik, M. L. Klein, and R. W. Impey, J. Chem. Phys. 89 (1988) 3248.
57. M. J. Powers and T. J. Meyer, J. Am. Chem. Soc. 102 (1980) 1289.
58. Gaussian 98, Revision A. 10, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, P. Salvador, J. J. Dannenberg, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2001.
59. G. Rauhut and T. Clark, J. Am. Chem. Soc. 115 (1993) 9127; M. Gröppel, W. Roth, and T. Clark, Adv. Mater. 7 (1995) 927.
60. G. Rauhut and T. Clark, J. Am. Chem. Soc. 115 (1993) 9127; M. Gröppel, W. Roth, and T. Clark, Adv. Mater. 7 (1995) 927.
61. T. Koslowski, PCCP 5 (2003) 2197.
62. C. Lambert, private communication.
63. C. Creutz, M. D. Newton, and M. Sutin, J. Photochem. Photobiol. A: Chem. 82 (1997) 47; J. E. Sutton and H. Taube, Inorg. Chem. 20 (1981) 4021.
64. C. Creutz, M. D. Newton, and M. Sutin, J. Photochem. Photobiol. A: Chem. 82 (1997) 47; J. E. Sutton and H. Taube, Inorg. Chem. 20 (1981) 4021.