Spin densities and polymerizabilities of aniline derivatives deduced from density functional calculations

Journal of the American Chemical Society

Volumn 118, Issue 40, 1996, Pages 9736-9742

  D'Aprano, G ^a,c   Proynov, E ^a   Leboeuf M ^a,b   Leclerc, M ^a   Salahub, D R ^a,b  

^a UNIVERSITÉ DE MONTRÉAL   (Canada)

^b Centre de Recherche en Calcul Applique   (Canada)

^c MAX PLANCK INSTITUTE FOR POLYMER RESEARCH   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ANILINE DERIVATIVE;

ARTICLE; CALCULATION; COMPUTER SIMULATION; DRUG STRUCTURE; ELECTRON SPIN RESONANCE; POLYMERIZATION; THEORY;

EID: 0029959152     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja953819z     Document Type: Article

References (47)

1. Letheby, H. J. Chem. Soc. 1862, 15, 161.
2. Diaz, A. F.; Logan, A. J. J. Electroanal. Chem. 1980, 111, 111.
3. Waltman, R. J.; Bargon, J. Can. J. Chem. 1986, 64, 76.
4. (a) De Surville, R.; Jozefowicz, M.; Yu, L. T.; Périchon, J.; Buvet, J. Electrochim. Acta 1968, 13, 145.
5. (b) Chiang, J. C.; MacDiarmid, A. G. Synth. Met. 1986, 13, 193.
6. Handbook of Conducting Polymers; Skotheim, T. A., Ed.; Marcel Dekker: New York, 1986.
7. (a) Hoa, D. T.; Kumar, T. N. S.; Punekar, N. S.; Srinivasa, R. S.; Lal, R.; Contractor, A. Q. Anal. Chem. 1992, 64, 2645.
8. (b) Deshpande, M. V.; Amalnerkar, D. P. Prog. Polym. Sci. 1993, 18, 623.
9. Gustafsson, G.; Cao, Y.; Treacy, G. M.; Klavetter, F.; Colaneri, N.; Heeger, A. J. Nature 1992, 357, 477.
10. Lotan, N.; Ashkenazi, G.; Tuchman, S.; Nehamkin, S.; Sideman, S. Mol. Cryst. Liq. Cryst. 1993, 236, 95.
11. (a) Venugopal, G.; Quan, X.; Johnson, G. E.; Houlihan, F. M.; Chin, E.; Nalamasu, O. Chem. Mater. 1995, 7, 271.
12. (b) Angelopoulos, M.; Shaw, J. M.; Huang, W. S.; Kaplan, R. D. Mol. Cryst. Liq. Cryst. 1990, 189, 221.
13. (a) Osaheni, J. A.; Jenekhe, S. A.; Vanherzeele, H.; Meth, J. S.; Sun, Y.; MacDiarmid, A. G. J. Phys. Chem. 1992, 96, 2830.
14. (b) Callender, C. L.; Robitaille, L.; Leclerc, M. Opt. Eng. (Bellingham, Wash.) 1993, 32, 2246.
15. Hyodo, K. Electrochim. Acta 1994, 39, 265.
16. Diaz, A. F.; Nguyen, M. T.; Leclerc, M. In Electronically Conducting Soluble Polymers; Marcel Dekker: New York, 1995; p 555.
17. D'Aprano, G.; Leclerc, M.; Zotti, G.; Schiavon, G. Chem. Mater. 1995, 7, 33.
18. D'Aprano, G.; Leclerc, M.; Zotti, G. J. Electroanal. Chem. 1993, 351, 145.
19. D'Aprano, G. Ph.D. Thesis, Université de Montréal, 1994.
20. D'Aprano, G.; Leclerc, M.; Zotti, G. Macromolecules 1992, 25, 2145.
21. Lacroix, J. C.; Garcia, P.; Audière, J. P.; Clément, R.; Kahn, O. Synth. Met. 1991, 44, 117.
22. Davis, T. P.; Rogers, S. C. Eur. Polym. J. 1993, 29, 1311.
23. Lacroix, J. C.; Garcia, P.; Audiere, J. P.; Clement, R.; Kahn, O. New J. Chem. 1990, 14, 87.
24. Smith, J. R.; Cox, P. A.; Campbell, S. A.; Ratcliffe, N. M. J. Chem. Soc., Faraday Trans. 1995, 91, 2331.
25. Sim, F.; Salahub, D. R.; Chin, S.; Dupuis, M. J. Chem. Phys. 1991, 95, 4317.
26. Eriksson, L. A.; Malkin, V. G.; Malkina, O. L.; Salahub, D. R. J. Chem. Phys. 1993, 99, 9756.
27. Eriksson, L. A.; Malkin, V. G.; Malkina, O. L.; Salahub, D. R. Int. J. Quantum Chem. 1994, 52, 879.
28. Salahub, D. R.; Castro, M. E.; Proynov, E. I. In Relativistic and Electron Correlation Effects in Molecules and Solids; NATO ASI Series B: Physics, Vol. 318; Malli, G. L., Ed.; Plenum Press: New York, 1994.
29. Parr, R. G.; Yang, W. Density - Functional Theory of Atoms and Molecules; Oxford University Press: New York; Clarendon Press: Oxford, 1989.
30. St-Amant, A.; Salahub, D. R. Chem. Phys. Lett. 1990, 169, 387.
31. St-Amant, A. Ph.D. Thesis Université de Montréal, 1992.
32. Perdew, J. P.; Wang, Y. Phys. Rev. B 1986, 33, 8800.
33. Perdew, J. P. Phys. Rev. B 1986, 33, 8822;
34. Perdew, J. P. Phys. Rev. B 34, 7406.
35. DMol; A Density Functional Theory Program within the Insight II Molecular Modelling Package; Biosym Technologies Inc.: San Diego, 1993.
36. Godbout, N.; Salahub, D. R.; Andzelm, J.; Wimmer, E. Can. J. Chem. 1992, 70, 560.
37. Hollas, J. M. Modern Spectroscopy, John Wiley and Sons: Chichester, 1987; p 110.
38. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
39. Morrison, R. T.; Boyd, R. N. Organic Chemistry; Allyn and Bacon, Inc.: Boston, 1983.
40. (a) Doriomedoff, M.; Cristofmi, F. H.; De Surville, R.; Jozefowicz, M.; Yu, L. T.; Périchon, J.; Buvet, R. J. Chem. Phys. 1971, 68, 1055.
41. (b) Geniès, E. M.; Tsintavis, C. J. Electroanal. Chem. 1985, 195, 109.
42. Hand, R. L.; Nelson, R. F. J. Am. Chem. Soc. 1974, 96, 850.
43. Galvan, M.; Gazquez, J. L.; Vela, A. J. Chem. Phys. 1986, 85, 2337.
44. Fukui, K. Science 1982, 218, 747.
45. Zotti, G.; Comisso, N.; D'Aprano, G.; Ledere, M. Adv. Mater. 1992, 4, 749.
46. Geniès, E. M.; Noel, P. J. Electroanal. Chem. 1990, 296, 473.
47. Salahub, D. R.; Proynov, E. E.; Vela, A.; Ruiz, E. In New Methods in Quantum Theory; NATO ASI Series; Tsipis, C. A., Popov, V. S., Herschbach, D. R., Avery, J., Eds.; Kluwer: Dordrecht, 1996; p 359. Salahub, D. R., Proynov, E., Unpublished.