Electronic structure of poly(tri-heterocycle) based on furan and thiophene: The role of the syn links

Journal of Chemical Physics

Volumn 117, Issue 11, 2002, Pages 5437-5442

  Doretto, R L ^a   Laks, B ^a  

^a UNIVERSITY OF CAMPINAS   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION SPECTROSCOPY; CHEMICAL BONDS; ELECTRONIC STRUCTURE; HAMILTONIANS; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; OPTIMIZATION; OXIDATION; POLYCYCLIC AROMATIC HYDROCARBONS; QUANTUM THEORY; ULTRAVIOLET SPECTROSCOPY;

MOLECULAR ORBITS;

OLIGOMERS;

EID: 0037106618     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1499722     Document Type: Article

References (28)

1. T.-C. Chang, J.H. Kaufman, A.J. Heeger, F. Wudl.
2. G. Touillon and F. Garnier, J. Electroanal. Chem. 135, 173 (1982).
3. G. Zotti, G. Schiavon, N. Comisso, A. Berlin, G. Pagani, Synth. Met. 36, 337, (1990).
4. S. Glenis, M. Benz, E. LeGoff, J.L. Schindler, C.R. Kannewurf, and M.G. Kanatzidis, J. Am. Chem. Soc. 115, 12519 (1993).
5. S.C. Ng, J.M. Xu, and H.S.O. Chan, Synth. Met. 92, 33 (1998).
6. M.V. Joshi, M.P. Cava, M.G. Bakker, A.J. Makinley, J.L. Cain, and R.M. Metzger, J. Chem. Soc., Perkin Trans. 2, 1081 (1993).
7. M.V. Joshi, M.P. Cava, M.G. Bakker, A.J. Mckinley, J.L. Cain, and R.M. Metzger, Synth. Met. 55-57, 948 (1993).
8. Ll. Farají, E. Brillas, C. Alemán, and L. Juliá, J. Org. Chem. 63, 5324 (1998).
9. W.P. Su, R. Scrieffer, and A.J. Hegeer, Phys. Rev. B 22, 2099 (1980).
10. F.C. Lavarda, D.S. Galvão, and B. Laks, Phys. Rev. B 45, 3107 (1992).
11. J.L. Brédas, R.R. Chance, and R. Silbey, Phys. Rev. B 26, 5843 (1982).
12. J.L. Brédas, B. Thémans, and J.M. André, Phys. Rev. B 27, 7827 (1983).
13. Ch. Ehrendorfer and A. Karpfen, J. Phys. Chem. 98, 7492 (1994).
14. S. Stafström and J.L. Brédas, Phys. Rev. B 38, 4180 (1988).
15. A.K. Bakhshi and J. Ladik, Int. J. Quantum Chem. 42, 997 (1992).
16. A. Karpfen, C.H. Choi, and M. Kertesz, J. Phys. Chem. A 101, 7426 (1997).
17. S. Samdal, E.J. Samuelsen, and H.V. Volden, Synth. Met. 59, 259 (1993).
18. J.K. Herrema, J. Wildeman, F. van Bolhuis, and G. Hadziioannou, Synth. Met. 60, 239 (1993).
19. J. Cornil, D. Beljonne, and J.L. Brédas, J. Chem. Phys. 103, 842 (1995).
20. J.J.P. Stewart, J. Comput. Chem. 10, 209 (1989).
21. J. Ridley and M. Zerner, Theor. Chim. Acta 32, 111 (1973).
22. J. Ridley and M. Zerner, Theor. Chim. Acta 42, 223 (1976).
23. M.W. Schimidt, K.K. Baldridge, J.A. Boatz, S.T. Elbert, M.S. Gordon, J.H. Jansen, S. Koseki, N. Matsunaga, K.A. Nguyen, S.J. Su, T.L. Windus, M. Dupuis, and J.A. Montgomery, J. Comput. Chem. 14, 1347 (1993).
24. F. Mata, M.C. Martin, and G.O. Sorensen, J. Mol. Struct. 48, 157 (1978).
25. For a review in selection rules in electronic transition see A. Streitwieser, Jr., Molecular Orbital Theory (Wiley, New York, 1961).
26. A. Hucke and M.P. Cava, J. Org. Chem. 63, 7413 (1998).
27. D. Fichou, G. Horowitz, B. Xu, and F. Garnier, Synth. Met. 39, 243 (1990).
28. G. Horowitz, A. Yassar, and H.J. von Bardeleben, Synth. Met. 62, 245 (1994).