Theoretical investigation of the electronic and optical properties of oligothiophenes upon methyl, thiol, and thiomethyl substitutions

Polymer

Volumn 47, Issue 19, 2006, Pages 6692-6697

  Costanzo, Francesca ^a,b   Tonelli, Domenica ^a   Scalmani, Giovanni ^c   Cornil, Jérôme ^b  

^a UNIVERSITY OF BOLOGNA   (Italy)

^b UNIVERSITY OF MONS   (Belgium)

^c GAUSSIAN INC   (United States)

Author keywords

Conducting polymers; Oligothiophenes; Quantum chemical calculations

Indexed keywords

ELECTRONIC PROPERTIES; ELECTROPOLYMERIZATION; OPTICAL PROPERTIES; POLYMERS; QUANTUM THEORY;

CONDUCTING POLYMERS; OLIGOTHIOPHENES; QUANTUM CHEMISTRY; REGIOSELECTIVITY; VALENCE EFFECTIVE HAMILTONIAN (VEH);

SUBSTITUTION REACTIONS;

ELECTRICAL PROPERTY; OLIGOMER; OPTICAL PROPERTY; POLYMERIZATION;

EID: 33747755772     PISSN: 00323861     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.polymer.2006.07.016     Document Type: Article

References (47)

1. Roncali J. Chem Rev 92 (1992) 711
2. In: Schotheim T.A. (Ed). Handbook of conducting polymers (1998), Dekker M, New York
3. In: Nalwa H.S. (Ed). Organic conductive molecules and polymers (1997), Wiley, Chichester
4. Brédas J.L., and Silbey R. Conjugated polymeric materials: opportunities in electronics, optoelectronics, and molecular electronics (1989), Kluwer Academic Publishers, London
5. Ueno H., Nogami K., and Yoshino Y. Phys Rev B 36 (1987) 8142
6. Kofmehl G., and Schopf G. Adv Polym Sci 129 (1997) 1
7. Tourillon G., and Garnier F. J Electroanal Chem 161 (1984) 51
8. Büchner M.L., Garreau R., Hoa H.A., and Roncali A.G. J Electroanal Chem 281 (1990) 293
9. Heinze J. Top Curr Chem 152 (1990) 1
10. Winokur M.J., and Chunwachirasiri W. J Polym Sci 41 (2003) 832
11. Sato M., Tanaka S., and Kaeriyama K. J Chem Soc Chem Commun 11 (1986) 873
12. Hotta S. In: Nalwa H.S. (Ed). Handbook of organic conductive molecules and polymers vol. 2 (1997), J. Wiley and Sons Ltd, New York p. 309
13. McCullough R.D. Adv Mater 10 (1998) 93
14. Malliaras G.G., Herrems J.K., Wildeman J., Wierings R.H., Lampours S.S., and Hadziioannou G. Adv Mater 5 (1993) 721
15. Gill R.E., Malliaras G.G., Wildeman J., and Hadziioannou G. Adv Mater 6 (1994) 132
16. Hilberer A., Brouwer H.-J., van der Scheer B.J., Wildeman J., and Hadziioannou G. Macromolecules 28 (1995) 4525
17. Xu B., and Holdcroft S. Macromolecules 34 (1993) 2522
18. Waltman R.J., and Bargon J. Can J Chem 64 (1986) 76
19. Smie A., Synowczyk A., Heinze J., Alle R., Tschuncky P., Götz G., et al. J Electroanal Chem 452 (1998) 87
20. Tschunky P., and Heinze J. Synth Met 55 (1993) 1603
21. Baüerle P., Götz G., Synowczyk A., and Heinze J. Liebigs Ann Chem (1996) 279
22. Ballarin B., Costanzo F., Mori F., Mucci A., Pigani L., Schenetti L., et al. Electrochim Acta 46 (2001) 881
23. Iarossi D., Mucci A., Goldoni F., Affronte M., Nava F., Schenetti L., et al. Macromolecules 32 (1999) 1390
24. Street G.B., and Brédas J.L. Acc Chem Res 18 (1985) 309
25. Heeger A.J., Kivelson S., Schrieffer J.R., and Su W.P. Rev Mod Phys 60 (1988) 781
26. Fichou D., Horowitz G., and Garnier F. Synth Met 39 (1990) 125
27. Fichou D., Horowitz G., Xu B., and Garnier F. Synth Met 39 (1990) 243
28. Guay J., Diaz A., Wu R., Tour J.M., and Dao L.H. Chem Mater 4 (1992) 254
29. Guay J., Kasai P., Diaz A., Wu R., Tour J.M., and Dao L.H. Chem Mater 4 (1992) 1097
30. Zinger B., Mann K.R., Hill M.G., and Miller L.L. Chem Mater 4 (1992) 1113
31. Hapiot P., Audebert P., Monnier K., Pernaut J.M., and Garcia P. Chem Mater 6 (1994) 1549
32. Nessakh B., Horowitz G., Garnier F., Deloffre F., Srivastava P., and Yassar A.J. Electroanal Chem 399 (1995) 97
33. Cornil J., and Brédas J.L. Adv Mater 7 (1995) 295
34. Dewar M.J.S., Zoebisch E.G., Healy E.F., and Stewart J.J.P. J Am Chem Soc 107 (1985) 3902
35. Quattrocchi C., Lazzaroni R., and Brédas J.L. Chem Phys Lett 208 (1993) 120
36. Viruela P.M., Viruela R., Orti E., and Brédas J.L. J Am Chem Soc 119 (1997) 1360
37. Cornil J., Beljonne D., and Brédas J.L. J Chem Phys 103 (1995) 842
38. Zojer E., Cornil J., Leising G., and Brédas J.L. Phys Rev B 59 (1999) 7957
39. Brédas J.L., Chance R.R., Silbey R., Nicolas G., and Durand P. J Chem Phys 77 (1982) 371
40. Brédas J.L., Chance R.R., Silbey R., Nicolas G., and Durand P. J Chem Phys 75 (1981) 255
41. Barone V., Lelj F., Russo N., and Toscano M. J Chem Soc Perkin Trans II 6 (1986) 907
42. Giovanni Scalmani. Ph.D Thesis; 1999.
43. dos Santos D.A., Galvão D.S., Laks B., and dos Santos M.C. Chem Phys Lett 184 (1991) 579
44. Brédas J.L., Beljonne D., Shuai Z., and Toussaint J.M. Synth Met 43 (1991) 3743
45. Heinze J., Bilger R., and Meerholz K. Ber Bunsenges Phys Chem 92 (1988) 1266
46. Garcia P., Pernaut J.M., Hapiot P., Wintgens V., Valat P., Garnier F., et al. J Phys Chem 97 (1993) 513
47. Geskine V., Grozema F.C., Siebbeles L.D.A., Beljonne D., Brédas J.L., and Cornil J. J Phys Chem B 109 (2005) 20237