Solvent polarity and dopant effect on the electronic structure of the emeraldine salt

International Journal of Quantum Chemistry

Volumn 111, Issue 2, 2011, Pages 435-443

  Romanova, Julia ^a,b   Madjarova, Galia ^a   Tadjer, Alia ^a   Gospodinova, Natalia ^b,c,d  

^a UNIVERSITY OF SOFIA   (Bulgaria)

^b UNIVERSITÉ DE HAUTE ALSACE   (France)

^c UNIVERSITÉ DE HAUTE ALSACE   (France)

^d Ecole Nationale Superieure de Chimie de Mulhouse   (France)

Author keywords

DFT; inorganic organic dopants; PCM; polyaniline; solvent effect

Indexed keywords

CONTINUUM MECHANICS; DOPING (ADDITIVES); ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; POLYANILINE; QUANTUM THEORY; SALTS;

DFT; DFT METHOD; DOPANT EFFECTS; DOPING AGENT; EMERALDINE SALT; EXPERIMENTAL DATA; INORGANIC/ORGANIC; M-CRESOL; PCM; POLARIZABLE CONTINUUM MODEL; QUANTUM MECHANICAL SIMULATIONS; SOLUTE-SOLVENT INTERACTION; SOLVENT EFFECT; SOLVENT POLARITY; STRUCTURE AND PROPERTIES; TETRAMERS;

ORGANIC SOLVENTS;

EID: 84962419857     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.22703     Document Type: Article

References (57)

1. (a), Epstein, A. J.,;, Ginder, J. M.,;, Zuo, F.,;, Bigelow, R. W.,;, Woo, H.-S.,;, Tanner, D. B.,;, Richter, A. F.,;, Huang, W.-S.,;, MacDiarmid, A. G., Synth Met 1987, 18, 303
2. (b), Lee, K.,;, Cho, S.,;, Park, S. H.,;, Heeger, A. J.,;, Lee, C. W.,;, Lee, S. H., Nature 2006, 441, 65.
3. Huang, W.-S.,;, MacDiarmid, A. G., Polymer 1993, 34, 1833.
4. Wei, Y.,;, Jang, G. W.,;, Hsueh, K. F.,;, Scherr, E. M.,;, MacDiarmid, A. G.,;, Epstein, A. J., Polymer 1992, 33, 314.
5. (a), Gospodinova, N.,;, Terlemezyan, L., Prog Polym Sci 1998, 23, 1443
6. (b), Pron, A.,;, Rannou, P., Prog Polym Sci 2002, 27, 135
7. (c), Bhadra, S.,;, Khastgir, D.,;, Singha, N. K.,;, Lee, J. H., Prog Polym Sci 2009, 34, 783.
8. (a), Chiang, J. C.,;, MacDiarmid, A. G., Synth Met 1986, 13, 193
9. (b), MacDiarmid, A. G.,;, Chiang, J. C.,;, Richter, A. F.,;, Epstein, A. J., Synth Met 1987, 18, 285.
10. Stafström, S.,;, Brédas, J. L.,;, Epstein, A. J.,;, Woo, H. S.,;, Tanner, D. B.,;, Huang, W. S.,;, MacDiarmid, A. G., Phys Rev Lett 1987, 59, 1464.
11. Shacklette, L. W.,;, Wolf, J. F.,;, Gould, S.,;, Baughman, R. H., J Chem Phys 1988, 88, 3955.
12. Mu, S.,;, Kan, J., Synth Met 1998, 98, 51
13. (b), Kang, E. T.,;, Neoh, K. G.,;, Woo, Y. L.,;, Tan, K. L., Polymer 1992, 33, 2857.
14. Joe, J.,;, Chung, Y. C.,;, Song, H. G.,;, Baeck, J. S.,;, Lee, W. P.,;, Epstein, A. J.,;, MacDiarmid, A. G.,;, Jeong, K.,;, Oh, E. J., Synth Met 1997, 84, 739.
15. MacDiarmid, A. G.,;, Epstein, A. J., Synth Met 1995, 69, 85.
16. Chance, R. R.,;, Boudreaux, D. S.,;, Wolf, J. F.,;, Shacklette, L. W.,;, Silbey, R.,;, Themans, B.,;, Andrec, J. M.,;, Brédas, J. L., Synth Met 1986, 15, 105.
17. Stafström, S.,;, Sjögren, B.,;, Wennerström, O.,;, Hjertberg, T., Synth Met 1986, 16, 31.
18. Stafström, S., Synth Met 1991, 43, 3697.
19. Libert, J.,;, Brédas, J. L.,;, Epstein, A. J., Phys Rev B 1995, 51, 5711.
20. Libert, J.,;, Brédas, J. L., Synth Met 1995, 69, 121.
21. Libert, J.,;, Cornil, J.,;, dos Santos, D. A.,;, Brédas, J. L., Phys Rev B 1997, 56, 8638.
22. Barta, P.,;, Kugler, Th.,;, Salaneck, W. R.,;, Monkman, A. P.,;, Libert, J.,;, Lazzaroni, R.,;, Brédas, J. L., Synth Met 1998, 93, 83.
23. de Oliveira, Z. T., Jr.,;, dos Santos, M. C., Solid State Commun 2000, 114, 49.
24. de Oliveira, Z. T., Jr.,;, dos Santos, M. C., Chem Phys 2000, 260, 95.
25. Lim, S. L.,;, Tan, K. L.,;, Kang, E. T.,;, Chin, W. S., Chem Phys 2000, 112, 10648.
26. Kwon, O.,;, McKee, M. L., J Phys Chem B 2000, 104, 1686.
27. Cavazzoni, C.,;, Colle, R.,;, Farchioni, R.,;, Grosso, G., Phys Rev B 2002, 66, 165110.
28. Foreman, J. P.,;, Monkman, A. P., J Phys Chem A 2003, 107, 7604.
29. Cavazzoni, C.,;, Colle, R.,;, Farchioni, R.,;, Grosso, G., Phys Rev B 2004, 69, 115213.
30. Cavazzoni, C.,;, Colle, R.,;, Farchioni, R.,;, Grosso, G., Comp Phys Commun 2005, 169, 135.
31. Varela-Ávarez, A.,;, Sordo, J. A.,;, Scuseria, G. E., J Am Chem Soc 2005, 127, 11318.
32. Cavazzoni, C.,;, Colle, R.,;, Farchioni, R.,;, Grosso, G., Phys Rev B 2006, 74, 033103.
33. Colle, R.,;, Parruccini, P.,;, Benassi, A.,;, Cavazzoni, C., J Phys Chem B 2007, 111, 2800.
34. Alemán, C.,;, Ferreira, C. A.,;, Torras, J.,;, Meneguzzi, A.,;, Canales, M.,;, Rodrigues, M. A. S.,;, Casanovas, J., Polymer 2008, 49, 5169.
35. Yang, G.,;, Hou, W.,;, Feng, X.,;, Jiang, X.,;, Guo, J., Int J Quantum Chem 2008, 108, 1155.
36. Varela-Ávarez, A.,;, Sordo, J. A., J Chem Phys 2008, 128, 174706.
37. Ivanova, A.,;, Madjarova, G.,;, Tadjer, A.,;, Gospodinova, N., Int J Quantum Chem 2006, 106, 1383.
38. Zhekova, H.,;, Tadjer, A.,;, Ivanova, A.,;, Petrova, J.,;, Gospodinova, N., Int J Quantum Chem 2007, 107, 1688.
39. Gospodinova, N.,;, Dorey, S.,;, Ivanova, A.,;, Zhekova, H.,;, Tadjer, A., Int J Polym Anal Charact 2007, 12, 251.
40. Ivanova, A.,;, Tadjer, A.,;, Gospodinova, N., J Phys Chem B 2006, 110, 2555.
41. Shacklette, L. W., Synth Met 1994, 65, 123.
42. Lee, K. H.,;, Park, B. J.,;, Song, D. H.,;, Chin, I. J.,;, Choi, H. J., Polymer 2009, 50, 4372.
43. Ikkaala, O. T.,;, Piefilä, L.-O.,;, Passiniemi, P.,;, Vikki, T.,;, à-sterholm, H.,;, Ahjopalo, L.,;, à-sterholm, J.-E., Synth Met 1997, 84, 55.
44. Ćirić-Marjanović, G.,;, Trchová, M.,;, Stejskal, J., Collect Czech Chem Commun 2006, 71, 1407.
45. (a), Ćirić-Marjanović, G.,;, Trchová, M.,;, Stejskal, J., Int J Quantum Chem 2008, 108, 318
46. (b), Ćirić-Marjanović, G.,;, Konyushenko, E. N.,;, Trchová, M.,;, Stejskal, J., Synth Met 2008, 158, 200.
47. (a), Romanova, J.,;, Petrova, J.,;, Tadjer, A.,;, Gospodinova, N., Synth Met (in press); DOI: 10.1016/j.synthmet. 2010.02.025
48. (b), Romanova, J.,;, Petrova, J.,;, Ivanova, A.,;, Tadjer, A.,;, Gospodinova, N., J Mol Struct: THEOCHEM; DOI: 10.1016/j.theochem. 2010.01.032.
49. Miertuš, S.,;, Scrocco, E.,;, Tomasi, J., Chem Phys 1981, 55, 117.
50. Tomasi, J.,;, Mennucci, B.,;, Cammi, R., Chem Rev 2005, 105, 2999.
51. (a), Foster, J. P.,;, Weinhold, F., J Am Chem Soc 1980, 102, 7211
52. (b), Reed, A. E.,;, Weinhold, F., J Chem Phys 1983, 78, 4066
53. (c), Reed, A. E.,;, Weinstock, R. B.,;, Weinhold, F., J Chem Phys 1985, 83, 735
54. (d), Reed, A. E.,;, Weinhold, F., J Chem Phys 1985, 83, 1736
55. (e), Carpenter, J. E.,;, Weinhold, F., J Mol Struct (Theochem) 1988, 46, 41
56. (f), Reed, A. E.,;, Curtiss, L. A.,;, Weinhold, F., Chem Rev 1988, 88, 899.
57. Frisch, M. J.,;, Trucks, G. W.,;, Schlegel, H. B.,;, Scuseria, G. E.,;, Robb, M. A.,;, Cheeseman, J. R.,;, Scalmani, G.,;, Barone, V.,;, Mennucci, B.,;, Petersson, G. A.,;, Nakatsuji, H.,;, Caricato, M.,;, Li, X.,;, Hratchian, H. P.,;, Izmaylov, A. F.,;, Bloino, J.,;, Zheng, G.,;, Sonnenberg, J. L.,;, Hada, M.,;, Ehara, M.,;, Toyota, K.,;, Fukuda, R.,;, Hasegawa, J.,;, Ishida, M.,;, Nakajima, T.,;, Honda, Y.,;, Kitao, O.,;, Nakai, H.,;, Vreven, T.,;, Montgomery, J. A., Jr.,;, Peralta, J. E.,;, Ogliaro, F.,;, Bearpark, M.,;, Heyd, J. J.,;, Brothers, E.,;, Kudin, K. N.,;, Staroverov, V. N.,;, Kobayashi, R.,;, Normand, J.,;, Raghavachari, K.,;, Rendell, A.,;, Burant, J. C.,;, Iyengar, S. S.,;, Tomasi, J.,;, Cossi, M.,;, Rega, N.,;, Millam, J. M.,;, Klene, M.,;, Knox, J. E.,;, Cross, J. B.,;, Bakken, V.,;, Adamo, C.,;, Jaramillo, J.,;, Gomperts, R. E.,;, Stratmann, O.,;, Yazyev, A. J.,;, Austin, R.,;, Cammi, C.,;, Pomelli, J. W.,;, Ochterski, R.,;, Martin, R. L.,;, Morokuma, K.,;, Zakrzewski, V. G.,;, Voth, G. A.,;, Salvador, P.,;, Dannenberg, J. J.,;, Dapprich, S.,;, Daniels, A. D.,;, Farkas, O.,;, Foresman, J. B.,;, Ortiz, J. V.,;, Cioslowski, J.,;, Fox, D. J., Gaussian 09, Revision A. 02; Gaussian, Inc.: Wallingford, CT, 2009.