Theoretical study of geometrical and electronic structures of various thiophene-based tricyclic polymers

Journal of Chemical Physics

Volumn 107, Issue 24, 1997, Pages 10607-10615

  Hong, Sung Y ^a   Song, Jung M ^a  

^a Kosin University   (South Korea)

Author keywords

[No Author keywords available]

Indexed keywords

AROMATIC POLYMERS; BAND STRUCTURE; CHEMICAL BONDS; ELECTRON ABSORPTION; ELECTRON TRANSITIONS; ELECTRONIC DENSITY OF STATES; ELECTRONIC PROPERTIES; ENERGY GAP; FERMI LEVEL; MATHEMATICAL MODELS; MOLECULAR STRUCTURE; NUMERICAL METHODS;

CONJUGATED CARBON BACKBONE; GROUND STATE BAND GAPS; HUCKEL BAND CALCULATIONS; THIOPENE BASED TRICYCLIC POLYMERS;

ELECTRONIC STRUCTURE;

EID: 0031386044     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.474175     Document Type: Article

References (66)

1. Handbook of Conducting Polymers, edited by T. A. Skotheim (Marcel Dekker, New York, 1986); Handbook of Organic Conductive Molecules and Polymers, edited by H. S. Nalwa (Wiley, Chichester, England, 1997).
2. Handbook of Conducting Polymers, edited by T. A. Skotheim (Marcel Dekker, New York, 1986); Handbook of Organic Conductive Molecules and Polymers, edited by H. S. Nalwa (Wiley, Chichester, England, 1997).
3. F. Wudl, M. Kobayashi, and A. J. Heeger, J. Org. Chem. 49, 3382 (1984); Y. Ikenoue, F. Wudl, M. Kobayashi, and A. J. Heeger, Synth. Met. 40, 1 (1991).
4. F. Wudl, M. Kobayashi, and A. J. Heeger, J. Org. Chem. 49, 3382 (1984); Y. Ikenoue, F. Wudl, M. Kobayashi, and A. J. Heeger, Synth. Met. 40, 1 (1991).
5. S. A. Jenekhe, Nature (London) 322, 345 (1986); Macromolecules 19, 2663 (1986).
6. S. A. Jenekhe, Nature (London) 322, 345 (1986); Macromolecules 19, 2663 (1986).
7. T. L. Lambert and J. P. Ferraris, J. Chem. Soc. Chem. Commun. 1991, 752.
8. J. P. Ferraris and T. L. Lambert, J. Chem. Soc. Chem. Commun. 1991, 1268.
9. D. Lorcy and M. P. Cava, Adv. Mater. 4, 562 (1992).
10. M. Hanak, K.-M. Mangold, U. Rohrig, and C. Maichle-Mossmer, Synth. Met. 60, 199 (1993).
11. E. E. Havinga, W. Hoeve, and H. Wynberg, Synth. Met. 55-57, 299 (1993).
12. G. Zotti, G. Schiavon, A. Berlin, G. Fontana, and G. Pagani, Macromolecules 27, 1938 (1994).
13. K. Tamao, S. Yamaguchi, Y. Ito, Y. Matsuzaki, T. Yamabe, M. Fukushima, and S. Moris, Macromolecules 28, 8668 (1995).
14. M. Kertesz and R. Hoffman, Solid State Commun. 47, 97 (1983).
15. J. L. Bredas, Synth. Met. 17, 115 (1987).
16. M. Kertesz and Y.-S. Lee, J. Phys. Chem. 91, 2690 (1987).
17. J. M. Toussaint and J. L. Bredas, J. Chem. Phys. 94, 8122 (1991).
18. J. Kürti, P. R. Surjan, and M. Kertesz, J. Am. Chem. Soc. 113, 9865 (1991); J. Kürti, P. R. Surjan, M. Kertesz, and G. Frapper. Synth. Met. 55-57, 4338 (1993).
19. J. Kürti, P. R. Surjan, and M. Kertesz, J. Am. Chem. Soc. 113, 9865 (1991); J. Kürti, P. R. Surjan, M. Kertesz, and G. Frapper. Synth. Met. 55-57, 4338 (1993).
20. S. Y. Hong and D. S. Marynick, Macromolecules 25, 4652 (1992).
21. J. M. Toussaint and J. L. Bredas, Synth. Met. 61, 103 (1993).
22. S. Y. Hong and D. S. Marynick, Macromolecules 28, 4991 (1995).
23. J. M. Toussaint and J. L. Bredas, Synth. Met. 69, 637 (1995).
24. S. Y. Hong, S. J. Kwon, and S. C. Kirn, J. Chem. Phys. 103, 1871 (1995).
25. S. Y. Hong, S. J. Kwon, and S. C. Kim, J. Chem. Phys. 104, 1140 (1996).
26. A. K. Bakhshi, Y. Yamaguchi, H. Ago, and T. Yamabe, Synth. Met. 79, 115 (1996).
27. S. Y. Hong and J. M. Song, Chem. Mater. 9, 297 (1997).
28. O. K. Kim, Mol. Cryst. Liq. Cryst. 105, 161 (1984); J. Polym. Sci., Polym. Lett. Ed. 23, 137 (1985).
29. O. K. Kim, Mol. Cryst. Liq. Cryst. 105, 161 (1984); J. Polym. Sci., Polym. Lett. Ed. 23, 137 (1985).
30. L. R. Dalton, J. Thomson, and H. S. Nalwa, Polymer 28, 543 (1987).
31. S. Y. Hong, M. Kertesz, Y.-S. Lee, and O. K. Kim, Chem. Mater. 4, 378 (1992); Macromolecules 25, 5424 (1992).
32. S. Y. Hong, M. Kertesz, Y.-S. Lee, and O. K. Kim, Chem. Mater. 4, 378 (1992); Macromolecules 25, 5424 (1992).
33. Y.-S. Lee, and M. Kertesz, J. Chem. Phys. 88, 2609 (1988); M. Kertesz and Y.-S. Lee, Synth. Met. 28, C545 (1989).
34. Y.-S. Lee, and M. Kertesz, J. Chem. Phys. 88, 2609 (1988); M. Kertesz and Y.-S. Lee, Synth. Met. 28, C545 (1989).
35. R. Jira and H. Bräunung, Synth. Met. 17,691 (1987).
36. H. Bräunung,G. Blochl, and R. Becker, Synth. Met. 41-43, 487 (1991).
37. S. Y. Hong and J. M. Song, Synth. Met. 83, 141 (1996).
38. C. Taliani, R. Danieli, R. Zamboni, P. Ostoja, and W. Poezio, Synth. Met. 18, 177 (1987).
39. R. Lazzaroni, A. Prijck, J. Riga, J. Verbist, C. Bonhomme, F. Brose, L. Christiaens, and M. Renson, Synth. Met. 18, 123 (1987).
40. A. Bolognesi, M. Catellani, S. Destri, R. Zamboni, and C. Taliani, J. Chem. Soc. Chem. Commun. , 246 (1988).
41. D. R. Rutherford, J. K. Stille, C. M. Elliotte, and V. R. Reichert, Macromolecules 25, 2294 (1992).
42. A. Berlin, E. Brenna, G. A. Pagani, and F. Sannicolo, Synth. Met. 51, 287 (1992).
43. S. Y. Hong, S. J. Kwon, S. C. Kim, and D. S. Marynick, Synth. Met. 69, 701 (1995).
44. S. Y. Hong, Bull. Korean Chem. Soc. 16, 845 (1995).
45. M. J. S. Dewar, E. G. Zoebisch, E. F. Healy, and J. J. P. Stewart, J. Am. Chem. Soc. 107, 3902 (1985); J. J. P. Stewart, QCPE Bull. 5, 62 (1985); C. X. Cui and M. Kertesz, J. Am. Chem. Soc. 111, 4216 (1989).
46. M. J. S. Dewar, E. G. Zoebisch, E. F. Healy, and J. J. P. Stewart, J. Am. Chem. Soc. 107, 3902 (1985); J. J. P. Stewart, QCPE Bull. 5, 62 (1985); C. X. Cui and M. Kertesz, J. Am. Chem. Soc. 111, 4216 (1989).
47. M. J. S. Dewar, E. G. Zoebisch, E. F. Healy, and J. J. P. Stewart, J. Am. Chem. Soc. 107, 3902 (1985); J. J. P. Stewart, QCPE Bull. 5, 62 (1985); C. X. Cui and M. Kertesz, J. Am. Chem. Soc. 111, 4216 (1989).
48. S. Y. Hong and D. S. Marynick, J. Chem. Phys. 96. 5497 (1992).
49. A. Karpfen and J. Petkov, Theor. Chem. Acta (Berlin) 53, 65 (1979).
50. S. Suhai, Phys. Rev. B 27, 3506 (1983).
51. S. Suhai, Chem. Phys. Lett. 96, 619 (1983).
52. K. Nayak and D. S. Marynick, Macromolecules 23, 2237 (1990).
53. I. Hoogmartens, P. Adriaensens, D. Vanderzande, J. Gelan, C. Quattrocchi, R. Lazzaroni, and J. L. Bredas, Macromolecules 25, 7347 (1992).
54. I. Hoogmartens, P. Adriaensens, D. Vanderzande, H. Martens, and J. Gelan, Synth. Met. 41-43, 513 (1991); R. Kiebooms, I. Hoogmartens, P. Adriaensens, D. Vanderzande, and J. Gelan, Macromolecules 28, 4961 (1995).
55. I. Hoogmartens, P. Adriaensens, D. Vanderzande, H. Martens, and J. Gelan, Synth. Met. 41-43, 513 (1991); R. Kiebooms, I. Hoogmartens, P. Adriaensens, D. Vanderzande, and J. Gelan, Macromolecules 28, 4961 (1995).
56. M. Kertesz, Adv. Quantum Chem. 15, 161 (1982).
57. W. K. Ford, C. B. Duke, and W. R. Salaneck, J. Chem. Phys. 77, 5030 (1982).
58. K. Tanaka, M. Okada, T. Koike, and T. Yamabe, Synth. Met. 31, 181 (1989); K. Tanaka, S. Wang, and T. Yamabe, ibid. 39, 225 (1990); S. Wang, T. Kawai, and K. Yoshino, Jpn. J. Appl. Phys. 29, L2264 (1990).
59. K. Tanaka, M. Okada, T. Koike, and T. Yamabe, Synth. Met. 31, 181 (1989); K. Tanaka, S. Wang, and T. Yamabe, ibid. 39, 225 (1990); S. Wang, T. Kawai, and K. Yoshino, Jpn. J. Appl. Phys. 29, L2264 (1990).
60. K. Tanaka, M. Okada, T. Koike, and T. Yamabe, Synth. Met. 31, 181 (1989); K. Tanaka, S. Wang, and T. Yamabe, ibid. 39, 225 (1990); S. Wang, T. Kawai, and K. Yoshino, Jpn. J. Appl. Phys. 29, L2264 (1990).
61. G. Nicolas and Ph. Durand, J. Chem. Phys. 70, 2020 (1979); J. L. Bredas, R. R. Chance, R. Silbey, G. Nicolas, and Ph. Durand, ibid. 75, 225 (1981).
62. G. Nicolas and Ph. Durand, J. Chem. Phys. 70, 2020 (1979); J. L. Bredas, R. R. Chance, R. Silbey, G. Nicolas, and Ph. Durand, ibid. 75, 225 (1981).
63. R. Hoffmann, J. Chem. Phys. 39, 1397 (1963); M.-H. Whangbo and R. Hoffmann, J. Am. Chem. Soc. 100, 6093 (1978).
64. R. Hoffmann, J. Chem. Phys. 39, 1397 (1963); M.-H. Whangbo and R. Hoffmann, J. Am. Chem. Soc. 100, 6093 (1978).
65. S. Y. Hong and D. S. Marynick, Macromolecules 25, 3591 (1992); J. R. Reynolds, A. D. Child, J. P. Ruiz, S. Y. Hong, and D. S. Marynick, ibid. 26, 2095 (1993).
66. S. Y. Hong and D. S. Marynick, Macromolecules 25, 3591 (1992); J. R. Reynolds, A. D. Child, J. P. Ruiz, S. Y. Hong, and D. S. Marynick, ibid. 26, 2095 (1993).