Computational study on optical and electronic properties of the "CH"/N substituted emitting materials based on spirosilabifluorene derivatives

Journal of Molecular Structure: THEOCHEM

Volumn 862, Issue 1-3, 2008, Pages 85-91

  Sun, Miao ^a   Niu, Ben ^a   Zhang, Jingping ^a  

^a NORTHEAST NORMAL UNIVERSITY   (China)

Author keywords

Charge transfer; Electronic structure; Optical property; Reorganization energy; Spirosilabifluorene

Indexed keywords

EID: 46749147487     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2008.04.038     Document Type: Article

References (56)

1. Wong K.T., Chen Y.Y., Chen R.T., Wang C.F., Lin Y.T., Chiang H.H., Hsieh P.Y., Wu C.C., Chou C.H., Su Y.O., Lee G.H., and Peng S.M. J. Am. Chem. Soc. 124 (2002) 11576
2. Steuber F., Staudigel J., Stössel M., Simmerer J., Winnacker A., Spreitzer H., Weissörtel F., and Salbeck J. Adv. Mater. 12 (2000) 130
3. Schneider D., Rabe T., Riedl T., Dobbertin T., Werner O., Kröger M., Becker E., Johannes H.H., Kowalsky W., Weimann T., Wang J., Hinze P., Gerhard A., Stössel P., and Vestweber H. Appl. Phys. Lett. 84 (2004) 4693
4. Saragi T.P.I., Pudzich R., Fuhrmann T., and Salbeck J. Appl. Phys. Lett. 84 (2004) 2334
5. Bach U., Lupo D., Comte P., Moser J.E., Weissörtel F., Salbeck J., Spreitzer H., and Grätzel M. Nature 395 (1998) 583
6. Cabanillas-Gonzalez J., Yeates S., and Bradley D.D.C. Synth. Met. 139 (2003) 637
7. Pacios R., and Bradley D.D.C. Synth. Met. 127 (2002) 261
8. Kim S.Y., Lee M., and Boo B.H. J. Chem. Phys. 109 (1998) 2593
9. Tian H., Chen B., and Liu P.H. Chem. Lett. 30 (2001) 990
10. Ghosh P., Shabat D., Kumar S., Sinha S.C., Grynszpan F., Li J., Noodleman L., and Keinan E. Nature 382 (1996) 25
11. Ohshita J., Lee K.H., Hamamoto D., Kunugi Y., Ikadai J., and Kwak Y.W. Chem. Lett. 33 (2004) 892
12. Mitschke U., and Bauerle P. J. Chem. Soc. Perkin. Trans. 1 (2001) 740
13. Wu R.L., Schumm J.S., Pearson D.L., and Tour J.M. J. Org. Chem. 61 (1996) 6906
14. Xiao H.B., Leng B., and Tian H. Polymer 46 (2005) 5707
15. Pei J., Ni J., Zhou X.H., Cao X.Y., and Lai Y.H. J. Org. Chem. 67 (2002) 4924
16. Tamao K., Uchida M., Izumizawa T., Furukawa K., and Yamaguchi S. J. Am. Chem. Soc. 118 (1996) 11974
17. Yamaguchi S., Endo T., Uchida M., Izumizawa T., Furukawa K., and Tamao K. Chem. Eur. J. 6 (2000) 1683
18. Watkins N.J., Mdkinen A.J., Gao Y., Uchida M., and Kafafi Z.H. Proc. SPIE Int. Soc. Opt. Eng. 5214 (2004) 368
19. Tang C.W., and Van Slyke S.A. Appl. Phys. Lett. 51 (1987) 913
20. Baldo M.A., O'Berien D.F., You Y., Shoustikov A., Sibley S., Thompson M.E., and Forrest S.R. Nature 395 (1998) 151
21. Garnier F., Hajlaoui R., Yassar A., and Srivastava P. Science 265 (1994) 1684
22. Sirringhaus H., Brown P.J., Friend R.H., Nielsen M.N., Bechgaard K., Langeveld-Voss B.M.W., Spiering A.J.H., Janssen R.A.J., Meijer E.W., Herwig P., and de Leeuw D.M. Nature 401 (1999) 685
23. Sariciftci N.S., Smilowitz L., Heeger A.J., and Wudl F. Science 258 (1992) 1474
24. Halls J.J.M., Walsh C.A., Greenham N.C., Marseglia E.A., Friend R.H., Moratti S.C., and Holmes A.B. Nature 376 (1995) 498
25. Lin B.C., Cheng C.P., You Z.Q., and Hsu C.P. J. Am. Chem. Soc. 127 (2005) 66
26. Yin S.W., Yi Y.P., Li Q.X., Yu G., Liu Y.Q., and Shuai Z.G. J. Phys. Chem. A 110 (2006) 7138
27. Murata H., Malliaras G.G., Uchida M., Shen Y., and Kafafi Z.H. Chem. Phys. Lett. 339 (2001) 161
28. Murata H., Kafafi Z.H., and Uchida M. Appl. Phys. Lett. 80 (2002) 189
29. Palilis L.C., Murata H., Uchida M., and Kafafi Z.H. Org. Electron. 4 (2003) 113
30. Xiao H.B., Shen H., Lin Y.G., Su J.H., and Tian H. Dyes Pigments 73 (2007) 224
31. Sitha S., Srinivas K., Raghunath P., Bhanuprakash K., and Jayathirtha R.V. THEOCHEM 728 (2005) 57
32. Raghunath P., Reddy A.A., Gouri C., Bhanuprakash K., and Jayathirtha R.V. J. Phys. Chem. A 110 (2006) 1152
33. Lee S.H., Jang B.B., and Kafafi H.Z. J. Am. Chem. Soc. 127 (2005) 9071
34. Lukeš V., Pálszegir T., Milota F., Sperling J., and Kauffmann H.F. J. Phys. Chem. A 110 (2006) 1775
35. Yang G.C., Su Z.M., and Qin C.S. J. Phys. Chem. A 110 (2006) 4817
36. Sun M., Niu B., and Zhang J.P. Theor. Chem. Acc. 119 (2008) 489
37. Gahungu G., and Zhang J.P. J. Phys. Chem. B 109 (2005) 17762
38. Chen C.H., and Shi J.M. Coord. Chem. Rev. 171 (1998) 161
39. S.A. Van Slyke, P.S. Bryan, F.V. Lovencchio, US Patent 1990, 5, 150, 006.
40. Newman C.R., Frisbie C.D., da Silva Filho D.A., Brédas J.L., Ewbank P.C., and Mann K.R. Chem. Mater. 16 (2004) 4436
41. Hariharan P.C., and Pople J.A. Mol. Phys. 27 (1974) 209
42. Gordon M.S. Chem. Phys. Lett. 76 (1980) 163
43. Frisch M.J., Pople J.A., and Binkley J.S. J. Chem. Phys. 80 (1984) 3265
44. Foresman J.B., Head-Gordon M., Pople J.A., and Frisch M.J. J. Phys. Chem. 96 (1992) 135
45. Adamo C., and Barone V. J. Chem. Phys. 110 (1999) 6158
46. Clark T., Chandrasekhar J., Spitznagel G.W., and Schleyer P.V.R. J. Comp. Chem. 4 (1983) 294
47. Foresman J.B., Head-Gordon M., Pople J.A., and Frish M.J. J. Phys. Chem. 96 (1992) 135
48. Hehre W.J., Ditchfield R., and Pople J.A. J. Chem. Phys. 56 (1972) 2257
49. Hariharan P.C., and Pople J.A. Theoret. Chim. Acta 28 (1973) 213
50. M.J. Frisch et al., Gaussian 03, Revision B.03, Gaussian, Inc., Pittsburgh, PA, 2003.
51. Wong K.T., Chen R.T., Fang F.C., Wu C.C., and Lin Y.T. Org. Lett. 7 (2005) 1979
52. Malagoli M., and Brédas J.L. Chem. Phys. Lett. 327 (2000) 13
53. Gruhn N.E., da Silva Filho D.A., Bill T.G., Malagoli M., Coropceanu V., Kahn A., and Bredas J.L. J. Am. Chem. Soc. 124 (2002) 7918
54. Yang L., Feng J.K., and Ren A.M. J. Org. Chem. 70 (2005) 5987
55. Jacquemin D., Perpète E.A., Wathelet V., and André J.M. J. Phys. Chem. A 108 (2004) 9616
56. Belletête M., Morin J.F., Beaupré S., Leclerc M., and Durocher G. J. Phys. Chem. A 109 (2005) 6953