DFT and experimental infrared study on electrochemically synthesized poly(3-methylthiophene) (P3MT)

Journal of Molecular Structure

Volumn 1036, Issue , 2013, Pages 102-106

  Dos Reis, G A ^a   Da Costa, M F ^a   Da Silva, M A T ^a   Duarte, J L ^a   Laureto, E ^a   De Santana, H ^a   Dias, I F L ^a  

^a STATE UNIVERSITY OF LONDRINA   (Brazil)

Author keywords

Density functional theory; Electrochemical synthesis; Infrared spectroscopy; Poly(3 methylthiophene)

Indexed keywords

BASIS SETS; DFT CALCULATION; ELECTROCHEMICAL SYNTHESIS; EXPERIMENTAL DATUM; HARMONIC VIBRATION; HYBRID FUNCTIONAL; INFRARED SPECTRUM; IR SPECTRUM; POLY (3-METHYLTHIOPHENE);

DENSITY FUNCTIONAL THEORY; ELECTROCHEMISTRY; INFRARED SPECTROSCOPY;

DIMERS;

EID: 84869887893     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2012.09.043     Document Type: Article

References (33)

1. Y. Li, Y. Cao, J. Gao, D. Wang, G. Yu, and A.J. Heeger Synthetic Met. 99 1999 243
2. Q. Xu, J. Ouyang, Y. Yang, T. Ito, and J. Kido Appl. Phys. Lett. 83 2003 4695
3. M. Granströn, K. Pentrisch, A.C. Arias, A. Lux, M.R. Aandersson, and R.H. Friend Nature 395 1998 257
4. C.J. Brabec, N.S. Sariciftci, and J.C. Hummelen Adv. Func. Mater. 11 2001 15
5. F. Hide, M. Diaz-Garcia, B. Schwartz, M. Andersson, P. Qibing, and A.J. Heeger Science 273 1996 1833
6. Y. Yang, and A.J. Heeger Nature 372 1994 344
7. Z. Bao, A. Dodabalapur, and A.J. Lovinger Appl. Phys. Lett. 69 1996 4108
8. R.D. McCullough, S. Tristram-Nagle, S.P. Williams, R.D. Lowe, and M. Jayaraman J. Am. Chem. Soc. 115 1993 4910
9. J.H. Schon, A. Dodabalapur, Z. Bao, C. Kloc, O. Schenker, and B. Batlogg Nature 410 2001 189
10. J.S. Kwiatkowski, J. Leszczynski, and I. Teca J. Mol. Struct. 436-437 1997 451
11. B. Bak, D. Christensen, L. Hansen-Nygaard, and J. Rastrup-Andersen J. Mol. Spectrosc. 7 1961 58
12. F.J. Ramirez, V. Hernandez, and J.T. Lopez Navarrete J. Comp. Chem. 15 1994 405
13. Y. Pang, H. Xu, X. Li, H. Ding, Y. Cheng, G. Shi, and L. Jin Electrochem. Commun. 8 2006 1757
14. A.R. Hillman, and E.F. Mallen J. Electroanal. Chem. 243 1988 403
15. W.J. Hehre, L. Radom, P.R. Schleyer, and J.A. Pople Ab Initio Molecular Orbital Theory 1986 Wiley New York
16. K. Ruud, T. Helgaker, R. Kobayashi, P. Jorgensen, K.L. Bak, and H.J.A. Jensen J. Chem. Phys. 100 1994 8178
17. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Rob, J.R. Cheeseman, J.A. Montgomery Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, and J.A. Pople Gaussian 03, Program and Manual 2003 Gaussian, Inc. Wallingford, CT
18. T. Ziegler Chem. Rev. 91 1991 651
19. K. Wolinski, J.F. Hinton, and P. Pulay J. Am. Chem. Soc. 112 1990 8251
20. G. Schreckenbach, and T. Ziegler J. Phys. Chem. 99 1995 606
21. D.K. Singh, S.K. Srivastava, A.K. Ojha, and B.P. Asthana J. Mol. Struct. 892 2008 384
22. T. Kupka, R. Wrzalik, G. Pasterna, and K. Pasterny J. Mol. Struct. 616 2002 17
23. P. Urbanowicz, T. Kupka, R. Wrzalik, and K. Pasterny J. Mol. Struct. 482-483 1999 407
24. T. Kupka, I.P. Gerothanassis, and I.N. Demetropoulos J. Mol. Struct. (Theochem) 531 2000 143
25. I.B. Khalifa, S. Ayachi, B. Zaidi, M. Bouachrine, A. Mabrouk, and K. Alimi Synthetic Met. 2011 10.1016/j.synthmet.2011.04.026
26. M. Fréchette, M. Belletete, J.Y. Bergeron, G. Durocher, and M. Leclerc Synthetic Met. 84 1997 223
27. R.D. McCullough, R.D. Lowe, M. Jayaraman, and D.L. Anderson J. Org. Chem. 58 1993 904
28. M. Tanabe, N. Kuze, H. Takeuchi, and S. Konaka J. Mol. Struct. 380 1996 205
29. V. Hernández, F.J. Ramírez, J. Casado, and J.T. López Navarrete J. Phys. Chem. 100 1996 2907
30. B. Ballarin, M. Facchini, M. Lanzi, L. Paganin, and C. Zanardi J. Electroanal. Chem. 553 2003 97
31. S. Velumani, J.A. Ascencio, G. Canizal, P.J. Sebastián, J. García-Serrano, and U. Pal J. Polym. Sci., B: Polym. Phys. 43 2005 3058
32. Z.W. Sun, and A.J. Frank J. Chem. Phys. 94 1991 4600
33. G.A. dos Reis, I.F.L. Dias, H. de Santana, J.L. Duarte, E. Laureto, E. Di Mauro, and M.A.T. da Silva Synthetic Met. 161 2011 340