Theoretical study of excited states of pyrazolate- and pyridinethiolate- bridged dinuclear platinum(II) complexes: Relationship between geometries of excited states and phosphorescence spectra

Inorganic Chemistry

Volumn 49, Issue 19, 2010, Pages 8977-8985

  Saito, Ken ^a   Nakao, Yoshihide ^a   Umakoshi, Keisuke ^b   Sakaki, Shigeyoshi ^c  

^a KYOTO UNIVERSITY   (Japan)

^b NAGASAKI UNIVERSITY   (Japan)

^c KYOTO UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

PLATINUM COMPLEX; PYRAZOLE DERIVATIVE; PYRIDINE DERIVATIVE; THIOL DERIVATIVE;

ARTICLE; CHEMISTRY; LUMINESCENCE; MOLECULAR DYNAMICS; QUANTUM THEORY;

LUMINESCENT MEASUREMENTS; MOLECULAR DYNAMICS SIMULATION; ORGANOPLATINUM COMPOUNDS; PYRAZOLES; PYRIDINES; QUANTUM THEORY; SULFHYDRYL COMPOUNDS;

EID: 77957262156     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic101257b     Document Type: Article

References (46)

1. Selected reviews for emissive complexes applied to optical materials: Amendola, V., Fabbrizzi, L., Foti, F., Licchelli, M., Mangano, C., Pallavicini, P., Poggi, A., Sacchi, D., and Taglietti, A. Coord. Chem. Rev. 2006, 250, 273
2. Rogers, C. W. and Wolf, M. O. Coord. Chem. Rev. 2002, 233-234, 341
3. Keefe, M. H., Benkstein, K. D., and Hupp, J. T. Coord. Chem. Rev. 2000, 205, 201
4. Selected reviews for emissive iridium complexes applied to optical materials: Evans, R. C., Douglas, P., and Winscom, C. J. Coord. Chem. Rev. 2006, 250, 2093
5. Marin, V., Holder, E., Hoogenboom, R., and Schubert, U. S. Chem. Soc. Rev. 2007, 36, 618
6. Lo, K. K.-W., Hui, W.-K., Chung, C.-K., Tsang, K. H.-K., Lee, T. K.-M., Li, C.-K., Lau, J. S.-Y., and Ng, D. C.-M. Coord. Chem. Rev. 2006, 250, 1724
7. Lo, K. K.-W., Hui, W.-K., Chung, C.-K., Tsang, K. H.-K., Ng, D. C.-M., Zhu, N., and Cheung, K.-K. Coord. Chem. Rev. 2005, 249, 1434
8. Selected reviews for emissive platinum complexes applied to optical materials: Kato, M. Bull. Chem. Soc. Jpn. 2007, 80, 287
9. Yam, V. W.-W. Acc. Chem. Res. 2002, 35, 555
10. Hissler, M., McGarrah, J. E., Connick, W. B., Geiger, D. K., Cummings, S. D., and Eisenberg, R. Coord. Chem. Rev. 2000, 208, 115
11. Paw, W., Cummings, S. D., Mansour, M. A., Connick, W. B., Geiger, D. K., and Eisenberg, R. Coord. Chem. Rev. 1998, 171, 125
12. Selected review for the fundamental study of emissive platinum complexes: Wong, K. M.-C., Hui, C.-K., Yu, K.-L., and Yam, V. W.-W. Coord. Chem. Rev. 2002, 229, 123
13. Umakoshi, K., Kimura, K., Kim, Y. H., Arikawa, Y., Ohnishi, M., Ishizaka, S., and Kitamura, N. Private communication. Absorption and emission spectra of 1 are presented in the Supporting Information; see Figures S1 and S2.
14. Koshiyama, T., Omura, A., and Kato, M. Chem. Lett. 2004, 33, 1386
15. Ma, B., Li, J., Djurovich, P. I., Yousufuddin, M., Bau, R., and Thompson, M. E. J. Am. Chem. Soc. 2005, 127, 28
16. Saito, K., Nakao, Y., and Sakaki, S. Inorg. Chem. 2008, 47, 4329
17. Hay, P. J. and Wadt, W. R. J. Chem. Phys. 1985, 82, 299
18. Couty, M. and Hall, M. B. J. Comput. Chem. 1996, 17, 1359
19. Ehlers, A. W., Böhme, M., Dapprich, S., Gobbi, A., Höllwarth, A., Jonas, V., Köhler, K. F., Stegmann, R., Veldkamp, A., and Frenking., G. Chem. Phys. Lett. 1993, 208, 111
20. Hehre, W. J., Ditchfield, R., and Pople, J. A. J. Chem. Phys. 1972, 56, 2257
21. Hariharan, P. C. and Pople, J. A. Theor. Chim. Acta 1973, 28, 213
22. Francl, M. M., Pietro, W. J., Hehre, W. J., Binkley, J. S., Gordon, M. S., DeFrees, D. J., and Pople, J. A. J. Chem. Phys. 1982, 77, 3654
23. Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007
24. Woon, D. E. and Dunning, T. H., Jr. J. Chem. Phys. 1993, 98, 1358
25. Becke, A. D. Phys. Rev. A 1988, 38, 3098
26. Becke, A. D. J. Chem. Phys. 1993, 98, 5648
27. Perdew, J. P. and Wang, Y. Phys. Rev. B 1992, 45, 13244
28. 1a geometries, respectively.
29. Gräfenstein, J., Kraka, E., Filatov, M., and Cremer, D. Int. J. Mol. Sci. 2002, 3, 360
30. Orbital energies and energies of phosphorescences are little different between basis I and II, as shown in Tables S3 and S4 in the Supporting Information. This suggests that both basis sets are reliable.
31. Mennucci, B. and Tomasi, J. J. Chem. Phys. 1997, 106, 5151
32. Cancès, M. T., Mennucci, B., and Tomasi, J. J. Chem. Phys. 1997, 107, 3032
33. Cossi, M., Barone, V., Mennucci, B., and Tomasi, J. Chem. Phys. Lett. 1998, 286, 253
34. Tomasi, J. and Persico, M. Chem. Rev. 1994, 94, 2027
35. Rappé, A. K., Casewit, C. J., Colwell, K. S., Goddard, W. A., III, and Skiff, W. M. J. Am. Chem. Soc. 1992, 114, 10024
36. Pople, J. A.; Gaussian 03, revision C.02; Gaussian, Inc.: Wallingford, CT, 2004.
37. Flükiger, P., Lüthi, H. P., Portmann, S., and Weber, J. MOLEKEL, version 4.3; Scientific Computing: Manno, Switzerland, 2000 - 2002.
38. Portmann, S. and Lüthi, H. P. Chimia 2000, 54, 766
39. Szabo, A. and Ostlund, N. S. Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory; Dover Publications, Inc.: New York, 1996.
40. 3CN solution and in vacuo, unlike 1. This is probably because the Pt-Pt distance of the MMLCT excited state is sufficiently short in 2 even in vacuo.
41. 1 representation; see the Supporting Information, pp S13-S17, for details.
42. 1a geometry.
43. Danilov, E. O., Pomestchenko, I. E., Kinayyigit, S., Gentili, P. L., Hissler, M., Ziessel, R., and Castellano, F. N. J. Phys. Chem. A 2005, 109, 2465
44. In the phosphorescence spectrum of 1 observed in the solid state at RT, three split peaks were observed at 2.41, 2.59, and 2.74 eV. (5) These split peaks were understood in terms of the coupling with the breathing vibration of the aromatic ring of bpym like the other pz-bridged dinuclear platinum(II) complex 3. (7, 8) Because such vibrational coupling is not incorporated by the usual electronic structure calculation, we compare here the calculated energy of phosphorescence with the average value of these three peaks.
45. 1a ′; see Table 4.
46. 3CN solution. (5)