Theoretical Investigation on the Luminescent Properties of Polyfluorene and Poly(fluorene-co-thiophene)

Chemical Research in Chinese Universities ›› 2009, Vol. 25 ›› Issue (5): 711-718.

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Theoretical Investigation on the Luminescent Properties of Polyfluorene and Poly(fluorene-co-thiophene)

FENG Ji-kang^1,2*, ZHANG Jing-hua¹, REN Ai-min¹, RAN Xue-qin¹ and LI Yuan-yuan¹

1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry
2. College of Chemistry, Jilin University, Changchun 130021, P. R. China

Received:2008-11-11 Revised:2008-12-18 Online:2009-09-25 Published:2009-12-07
Contact: FENG Ji-kang. E-mail: Jikangf@yahoo.com
Supported by:
Supported by the State Basic Research Development Program of China(No.2002CB613406), the National Natural Science Foundation of China(No.20673045), and the Open Project of State Key Laboratory of Superamolecular Structure and Materials of Jilin University(No.SKLSSM200716).

Abstract

Abstract:

The density functional theory was employed to study the structures, ionization potentials(IPs), electron affinities(EAs), and HOMO-LUMO gaps(Δ_H-L) of the oligomers. The time-dependent density functional theory(TD-DFT) and ZINDO were employed to study the lowest excitation energies(E_gs) and the absorption and emission spectra of the oligomers of polyfluorene(PF) and poly(fluorene-co-thiophene)(PFT). By extrapolating Δ_H-L and E_gs to those of infinite chain length, band gaps and effective conjugation lengths of the corresponding polymers were obtained. The IPs, EAs and λ_abs of the polymers were obtained by extrapolating those of the oligomers to the inverse chain length equal to zero(1/n=0). The outcome shows the decreased dihedral angle between fluorene and thiophene units in the PFT compared to that between fluorene units in the PF results in the increased efficient conjugation of PFT. These cause both the maximal absorption and emission wavelengths of PFT red-shifted compared with those of PF.

Key words: Polyfluorene; Poly(fluorene-co-thiophene); Luminescent property

FENG Ji-kang*, ZHANG Jing-hua, REN Ai-min, RAN Xue-qin and LI Yuan-yuan. Theoretical Investigation on the Luminescent Properties of Polyfluorene and Poly(fluorene-co-thiophene)[J]. Chemical Research in Chinese Universities, 2009, 25(5): 711-718.

References

[1] Park S. J., Jung S. H., Kim J. M., et al., Materials Science and Engineering C, 2004, 24, 99

[2] Stephan O., Collomb V., Vial J. C., et al., Synth. Met., 2000, 113, 257

[3] Kong X., Kulkarni A. P., Jenekhe S. A. Macromolecules, 2003, 36, 8992

[4] Jacob J., Oldridge L., Zhang J., et al., Current Applied Physics, 2004, 4, 339

[5] Bernius M. T., Inbasekaran M., O’Brien J., et al., Adv. Mater., 2000, 12, 1737

[6] Klaerner G.., Miller R. D., Macromolecules, 1998, 31, 2007

[7] Tsuie B., Reddinger J. L., Stozing G. A., et al., J. Mater. Chem., 1999, 9(9), 2189

[8] Donat-Bouillud A., Le?vesque I., Tao Y., et al., Chem. Mater., 2000, 12, 1931

[9] Blondin P., Bouchard J., Beaupre S., et al., Macromolecules, 2000, 33, 5874

[10] Le?vesque I., Donat-Bouillud A., Tao Y., et al., Synth. Met., 2001, 122, 79

[11] Yamamoto T., Shiraishi K., Abla M., et al., Polymer, 2002, 43, 711

[12] Lim E., Jung B. J., Shim H. K., Macromolecules, 2003, 36, 4288

[13] Pan Q. J., Zhang H. X., Organometallics, 2004, 23, 5198

[14] Boldrini B., Cavalli E., Painelli A., et al., J. Phys. Chem. A, 2002, 106, 6286

[15] Manazanares J. A., Reiss H., Heeger A. J., J. Phys. Chem. B, 1998, 102, 4327

[16] Morisaki Y., Ishida T., Chujo Y., Polymer J., 2003, 35, 501

[17] Yang N. C., Chang S., Suh D. H., Polymer, 2003, 44, 2143

[18] Li Z. H., Wong M. S., Tao Y., et al., Org. Lett., 2007, 9, 3659

[19] Koh S. E., Risko C., da Silva Filho D. A., et al., Adv. Funct. Mater., 2008, 18, 332

[20] Zhou G., Ho C. L., Wong W. Y., et al., Adv. Funct. Mater., 2008, 18, 499

[21] Wiberg K. B., Stratmann R. E., Frisch M., J. Chem. Phys. Lett., 1998, 297, 60

[22] Caillie C. V., Amos R. D., Chem. Phys. Lett., 2000, 317, 159

[23] Hsu C. P., Hirata S., Martin H. G., J. Phys. Chem. A, 2001, 105, 451

[24] Liu B., Niu Y. H., Yu W. L., et al., Synth. Met., 2002, 129, 129

[25] Ma J., Li S. H., Jiang Y. S., Macromolecules, 2002, 35, 1109

[26] Ran X. Q., Feng J. K., Liu Y. L., et al., J. Phys. Chem. A, 2008, 112, 10904

[27] Liu Y. L., Feng J. K., Ren A. M., J. Phys. Chem. A, 2008, 112, 3157

[28] Liao Y., Shi L. L., Feng J. K., et al., Chem. Res. Chinese Universities, 2007, 23(1), 92

[29] Li X. N., Feng J. K., Ren A. M., et al., Chem. J. Chinese Universities, 2008, 29(2), 380

[30] Marcus R. A., Eyring H., Annu. ReV., Phys. Chem., 1964, 15, 155

[31] McConnell H. M., J. Chem. Phys., 1961, 35, 508

[32] Hush N. S., J. Chem. Phys., 1958, 28, 962

[33] Marcus R. A., J. Chem. Phys., 1956, 24, 966

[34] Hutchison G. R., Ratner M. A., Marks T. J., J. Am. Chem. Soc., 2005, 127, 2339

[35] Wang J. F., Feng J. K., Ren A. M., et al., Macromolecules, 2004, 37, 3451

[36] Zeng G., Yu W. L., Chua S. J., et al., Macromolecules, 2002, 35, 6907

Theoretical Investigation on the Luminescent Properties of Polyfluorene and Poly(fluorene-co-thiophene)

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