Time-dependent density functional theory study on polyazopyrrole and polyazothiophene

Macromolecules

Volumn 36, Issue 25, 2003, Pages 9585-9593

  Zhu, Zhengxi ^a   Wang, Yongfeng ^a   Lu, Yun ^a  

^a NANJING UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

EXCITATION ENERGY; POLYAZOPYRROLE; POLYAZOTHIOPHENE; TIME DEPENDENT DENSITY FUNCTIONAL THEORY; TRANS CONFORMATION;

BAND STRUCTURE; COMPUTER SIMULATION; CONFORMATIONS; ELECTRON ENERGY LEVELS; ENERGY GAP; EXTRAPOLATION; INFRARED SPECTROSCOPY; OLIGOMERS; PROBABILITY DENSITY FUNCTION;

AROMATIC POLYMERS;

EID: 0347653774     PISSN: 00249297     EISSN: None     Source Type: Journal    
DOI: 10.1021/ma034564+     Document Type: Article

References (56)

1. Shirakawa, H.; Louis, E. J.; MacDiarmid, A. G.; Chiang, C. K.; Heeger, A. J. Chem. Commun. 1977, 578.
2. Chiang, C. K.; Fincher, C. R., Jr.; Park, Y. W.; Heeger, A. J.; Shirakawa, H.; Louis, E. J. Phys. Rev. Lett. 1977, 39, 1098.
3. (a) Burroughes, J. H.; Bradey, D. D. C.; Brown, A. R.; Marks, R. N.; Mackay, K.; Friend, R. H.; Burn, P. L.; Holmes, A. B. Nature 1990, 347, 539.
4. (b) Chen, W.; Wan, X. B.; Xu, N.; Xue, G. Macromolecules 2003, 36, 276.
5. (c) Yan, F.; Xue, G.; Wan, F. J. Mater. Chem. 2002, 12, 2606.
6. (d) Yan, F.; Xue, G. J. Mater. Chem. 1999, 9, 3035.
7. Kertesz, M. In Handbook of Organic Conductive Molecules and Polymers; Nalwa, H. S., Ed.; John Wiley & Sons Ltd.: New York, 1997; Vol. 4, pp 147-172.
8. Roncali, J. Chem. Rev. (Washington, D. C.) 1997, 97, 173-205.
9. Baigent, D. R.; Hamer, P. J.; Friend, R. H.; Moratti, S. C.; Holmes, A. B. Synth. Met. 1995, 71, 2175.
10. Wennerstroem, O. Macromolecules 1985, 18, 1977.
11. Peierls, R. E. Quantum Theory of Solids; Clarendon: Oxford, 1956.
12. Groenendaal, L.; Jonas, F.; Freitag, D.; Pielartzik, H.; Reynolds, J. R. Adv. Mater. 2000, 12, 481.
13. Yokomichi, Y.; Seki, K.; Tada, S.; Yamabe, T. Synth. Met. 1995, 69, 577.
14. Zotti, G.; Zecchin, S.; Schiavon, G.; Berlin, A.; Pagani, G.; Canavesi, A.; Casalbore-Miceli, G. Synth. Met. 1996, 78, 51.
15. Zotti, G.; Martina, S.; Wegner, G.; Schlüter, A.-D. Adv. Mater. 1992, 4, 798.
16. Nero, J. D.; Laks, B. Synth. Met. 1999, 101, 440.
17. Pieroni, O.; Fissi, A.; Angelini, N.; Lenci, F. Acc. Chem. Res. 2001, 34, 9.
18. Liu, Z. F.; Hashimoto, K.; Fujishima, A. Nature 1990, 347, 658.
19. De Oliveira, M. A.; Duarte, H.; Pernaut, J.; De Almeida, W. B. J. Phys. Chem. A 2000, 104, 8256.
20. Salzner, U.; Lagowski, J. B.; Pickup, P. G.; Poirer, R. A. Synth. Met. 1998, 96, 177.
21. Foresman, J. B.; Head-Gordon, M.; Pople, J. A.; Frisch, M. J. J. Phys. Chem. 1992, 96, 135.
22. Dunning, T. H.; McKoy, V. J. Chem. Phys. 1967, 47, 1735.
23. Jorgensen, P. Annu. Rev. Phys. Chem. 1975, 26, 359.
24. Ma, J.; Li, S.; Jiang, Y. Macromolecules 2002, 35, 1109.
25. Koch, W.; Holthausen, M. C. A Chemist's Guide to Density Functional Theory, 2nd ed.; Wiley-VCH: Germany, 2001.
26. Casida, M. E. Recent Advances in Density Functional Methods, Part I: World Scientific: Singapore, 1995.
27. Sundholm, D. Chem. Phys. Lett. 1999, 302, 480.
28. Dreuw, A.; Dunietz, B. D.; Head-Gordon, M. J. Am. Chem. Soc. 2000, 122, 1717.
29. Casida, M. E.; Jamorski, C.; Casida, K. C.; Salahub, D. R. J. Chem. Phys. 1998, 108, 4439.
30. Cavillot, V.; Champagne, B. Chem. Phys. Lett. 2002, 354, 449.
31. Salzner, U.: Pickup P. G.; Poirier, R. A.; Lagowski, J. B. J. Phys. Chem. A 1998, 102, 2572.
32. Dreuw, A.; Weisman, J. L.; Head-Gordon, M. J. Chem. Phys. 2003, 119, 2943.
33. Hirata, S.; Head-Gordon, M.; Bartlett, R. J. J. Chem. Phys. 1999, 111, 10774.
34. van Leeuwen, R.; Baerends, E. J. Phys. Rev. A 1994, 49, 2421.
35. Grimme, S.; Parac, M. Chem Phys Chem 2003, 3, 292.
36. Hsu, C. P.; Hirata, S.; Head-Gordon, M. J. Phys. Chem. A 2001, 105, 451.
37. Tozer, D. J.; Handy, N. C. J. Chem. Phys. 1998, 109, 10180.
38. Champagne, B.; Perpete, E. A.; Jacquemin, D.; van Gisbergen, S. J. A.; Baerends, E. J.; Soubra-Ghaoui, C.; Robins, K. A.; Kirtman, B. J. Phys. Chem. A 2000, 104, 4755.
39. van Gisbergen, S. J. A.; Schipper, P. R. T.; Gritsenko, O. V.; Baerends, E. J.; Snijders, J. G.; Champagne, B.; Kirtman, B. Phys. Rev. Lett. 1999, 83, 694.
40. Champagne, B.: Perpete, E. A.; van Gisbergen, S. J. A.; Baerends, E. J.; Snijders, J. G.; Soubra-Ghaoui, C.; Robins, K. A.; Kirtman, B. J. Chem. Phys. 1998, 109, 10489.
41. van Faassen, M.; de Boeij, P. L.; van Leeuwen, R.; Berger, J. A.; Snijders, J. G. Phys. Rev. Lett. 2002, 88, 186401.
42. Paddon-Row, M. N.; Shephard, M. J. J. Phys. Chem. A 2002, 106, 2935.
43. Platt, J. R. J. Chem. Phys. 1949, 17, 484.
44. Parac, M.; Grimme, S. Chem. Phys. 2003, 292, 11.
45. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
46. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
47. Becke, A.D. J. Chem. Phys. 1993, 98, 5648.
48. Gaussian 98; Gaussian, Inc.: Pittsburgh, PA, 1998.
49. Havinga, E. E.; Hoeve, W. T.; Wynberg, H. Polym. Bull. 1992, 29, 119.
50. Zhang, G.; Ma, J.; Jiang, Y. Macromolecules 2003, 36, 2130.
51. Curran, S.; Stark-Hauser, A.; Roth, S. In Handbook of Organic Conductive Molecules and Polymers; Nalwa, H. S., Ed.; John Wiley & Sons Ltd.: New York, 1997; Vol. 2, p 14.
52. Bredas, J. L. J. Chem. Phys. 1985, 82, 3808.
53. Jacquemin, D.; Perpete, E. A.; Champagne, B. Phys. Chem. Chem. Phys. 2002, 4, 432.
54. Bartkowiak, W.; Zalesny, R.; Leszczynski, J. Chem. Phys. 2003, 287, 103.
55. Salzner, U.; Lagowski, J. B.; Pickup, P. G.; Poirier, R. A. J. Comput. Chem. 1997, 18, 1943.
56. Martin, R.; Diederich, F. Angew. Chem., Int. Ed. 1999, 38, 1350.