Theoretical study of triplet state properties of free-base porphin

Chemical Physics

Volumn 312, Issue 1-3, 2005, Pages 299-309

  Loboda, Oleksandr ^a   Tunell, Ingvar ^a   Minaev, Boris ^a   Ågren, Hans ^a,b  

^a ALBANOVA UNIVERSITY CENTER   (Sweden)

^b ROYAL INSTITUTE OF TECHNOLOGY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

CARBON 13; HYDROGEN; NITROGEN; PORPHYRIN DERIVATIVE;

ARTICLE; ATOM; DATA ANALYSIS; DENSITY FUNCTIONAL THEORY; KINETICS; MICROWAVE RADIATION; NUCLEAR MAGNETIC RESONANCE; PHOSPHORESCENCE; PHYSICAL CHEMISTRY; THEORY;

EID: 15744365660     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2004.11.041     Document Type: Article

References (69)

1. W. van Dorp, W. Schoemaker, M. Soma, and J. van der Waals Mol. Phys. 30 1975 1701
2. A. Hoff Biochim. Biophys. Acta 440 1976 765
3. A. Hoff, and P. Gast J. Phys. Chem. 83 1979 3355
4. A. Hoff, and J. Deisenhofer Phys. Rep. 287 1997 1
5. A. Parusel, and S. Grimme J. Porphyrins Phtalocyanines 5 2001 225
6. W. van Dorp, M. Soma, J. Kooter, and J. van der Waals Mol. Phys. 28 1974 1551
7. S. Langhoff, E. Davidson, M. Gouterman, W. Leenstra, and A. Kwiram J. Chem. Phys. 62 1975 169
8. M. Tsvirko, K. Solovjev, A. Gradyushko, and S. Dvornikov Opt. Spectrosc. 38 1975 400
9. S. Volker, and J. van der Waals Mol. Phys. 32 1976 1703
10. M. Gouterman J. Mol. Spectrosc. 6 1961 138
11. S. Langhoff, E. Davidson, and C. Kern J. Chem. Phys. 63 1975 4800
12. H. Nakatsuji, J. Hasegawa, and M. Hada J. Chem. Phys. 104 1996 2321
13. J. Hasegawa, Y. Ozeki, M. Hada, and H. Nakatsuji J. Phys. Chem. B 102 1998 1320
14. L. Serrano-Andres, M. Merchan, M. Rubio, and B. Roos Chem. Phys. Lett. 295 1998 195
15. R. Bauernschmitt, and R. Ahlrichs Chem. Phys. Lett. 256 1996 454
16. S. van Gisbergen, A. Rosa, G. Ricciardi, and A. Baerends J. Chem. Phys. 111 1999 2499
17. D. Sundholm Chem. Phys. Lett. 302 1999 480
18. D. Sundholm Phys. Chem. Chem. Phys. 2 2000 2275
19. D. Sundholm Chem. Phys. Lett. 317 2000 392
20. K. Nguyen, P. Day, and R. Pachter J. Phys. Chem. A 104 2000 4748
21. K. Ohkawa, M. Hada, and H. Nakatsuji J. Porphyrins Phtalocyanines 5 2001 256
22. S.P. McGlynn, T. Azumi, and M. Kinoshita Molecular Spectroscopy of the Triplet State 1969 Prentice Hall Engelwood Cliffs, New Jersey
23. M. Tsvirko, K. Solovjev, A. Gradyushko, and S. Dvornikov Zh. Prikl. Spektrosk. 20 1974 528
24. M. Gouterman, and G. Khalil J. Mol. Spectrosc. 53 1974 88
25. J.G. Radziszewski, J. Waluk, M. Nepras, and J. Michl J. Phys. Chem. 95 1991 1963
26. W. van Dorp, T. Schaafsma, M. Soma, and J. van der Waals Chem. Phys. Lett. 21 1973 221
27. R. Clarke, R. Connors, J. Norris, and M. Thurnauer J. Am. Chem. Soc. 97 1975 7178
28. R. Clarke, D. Hobbard, and W. Leenstra J. Am. Chem. Soc. 101 1979 2416
29. R. Clarke Triplet State ODMR Spectroscopy 1982 Wiley New York, Chichester, Toronto, Singapore
30. R. Connors, and W. Leenstra Triplet State ODMR Spectroscopy 1982 Wiley New York, Chichester, Toronto, Singapore 258
31. W. vander Poel, D. Singel, J. Schmidt, and J. van der Waals Mol. Phys. 49 1983 1017
32. C. Kay, U. Gromadecki, J. Torring, and S. Weber Mol. Phys. 99 2001 1413
33. J. Spence, and T. Lash J. Org. Chem. 65 2000 1530
34. I. Tunnell, Z. Rinkevicius, P. Salek, O. Vahtras, B. Minaev, T. Helgaker, and H. Ågren J. Chem. Phys. 119 2003 11024
35. R. Prabhakar, P. Siegbahn, B. Minaev, and H. Ågren J. Phys. Chem. B 106 2002 3742
36. P. Siegbahn, R. Prabhakar, and B. Minaev Biochem. Biophys. Acta 1557 2003 205
37. B. Minaev Ukrainian J. Biochem. 74 2002 11
38. B. Minaev Int. J. Quant. Chem. 17 1980 367
39. B. Minaev Rus. J. Struct. Chem. 23 1982 7
40. B. Minaev RIKEN Rev. 44 2002 147
41. D. Danovich, and S. Shaik J. Am. Chem. Soc. 119 1997 1773
42. K. Yoshizawa, Y. Shiota, and T. Yamabe Chem. Eur. J. 3 1997 1160
43. T. Brunold, and E. Solomon J. Am. Chem. Soc. 121 1999 8288
44. T. Brunold, and E. Solomon J. Am. Chem. Soc. 121 1999 8277
45. S. Shaik, M. Filatov, D. Schroder, and H. Schwarz Chem. Eur. J. 4 1998 193
46. 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, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, 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, C. Gonzalez, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle, J.A. Pople, Gaussian 98, Gaussian Inc., Pittsburgh, PA, 1998
47. B. Minaev Fizika Mol. Nauk. Dumka Kiev 7 1979 34
48. O. Vahtras, O. Loboda, B. Minaev, H. Ågren, and K. Ruud Chem. Phys. 279 2002 133
49. S. Boorstein, and M. Gouterman J. Chem. Phys. 39 1963 2443
50. T. Helgaker, H.J.A. Jensen, P. Jørgensen, J. Olsen, K. Ruud, H. Ågren, T. Andersen, K.L. Bak, V. Bakken, O. Christiansen, et al. Dalton release 1.2. (2003)
51. D. Woon, and T. Dunning J. Chem. Phys. 98 1993 1358
52. C. Marian, and U. Wahlgren Chem. Phys. Lett. 251 1996 357
53. V. Barone D.P. Chong Recent Advances in Density Functional Methods (Part1) 1995 World Scientific Singapore 287
54. S. Miertus, and J. Tomasi Chem. Phys. 65 1982 239
55. L. Edwards, D. Dolphin, M. Gouterman, and A. Adler J. Mol. Spectrosc. 38 1971 16
56. H. Nakatsuji, H. Takashima, and M. Hada Chem. Phys. Lett. 233 1995 95
57. M. Gouterman, B. Yamanashi, and A. Kwiram J. Chem. Phys. 56 1972 4073
58. H. Ågren, O. Vahtras, and B. Minaev Adv. Quantum Chem. 27 1996 71
59. B. Minaev, I. Tunnell, P. Salek, O. Loboda, O. Vahtras, and H. Ågren Chem. Phys. 2004
60. C. Kay J. Am. Chem. Soc. 00 2003 00
61. H. Nakatsuji, M. Hada, T. Tejima, T. Nakajima, and M. Sugimoto Chem. Phys. Lett. 249 1996 284
62. H. McConnell J. Chem. Phys. 24 1956 460
63. B. Minaev Fizika Mol. Nauk. Dumka Kiev 7 1979 34 (in Russian)
64. A. Ivanov, V. Mikhailova, and S. Feskov Appl. Magn. Reson. 16 1999 481
65. B. Minaev, and Y. Serebrennikov Izv. Vyssh. Uchebn. Zaved. Fiz. 7 1979 119
66. B. Minaev, O. Loboda, O. Vahtras, K. Ruud, and H. Ågren Chem. Accounts 109 2003 44
67. J. Lemaistre, and A. Zewail Chem. Phys. Lett. 68 1979 302
68. Y. Serebrennikov, and B. Minaev Chem. Phys. 114 1987 359
69. B. Minaev Opt. Spectrosc. (USSR) 44 1978 148