Artículos de revistas
Semiempirical Studies Of The Electronic Structure Of Polyphenylene Sulfide Phenyleneamine
Registro en:
International Journal Of Quantum Chemistry. , v. 95, n. 3, p. 252 - 259, 2003.
207608
10.1002/qua.10722
2-s2.0-0142007935
Autor
Giro R.
Galvao D.S.
Institución
Resumen
Polyphenylene sulfide (PPS) and polyaniline (PANI) are heteroatom-containing polymers with unique properties. While PPS provides a good level of chemical and thermal stability, PANI is important due to its ability to form electrically conducting films. A combination of PPS and PANI, with alternating phenyleneamine and phenylene sulfide blocks, resulted in a new material combining the structural features of PPS and PANI. This copolymer is known as polyphenylene sulfide-phenyleneamine (PPSA). In this work we present geometric and spectroscopic studies on PPSA oligomers using the well-known semiempirical methods PM3 (parametric method 3) and ZINDO-S/CI (Zerner's intermediate neglect of differential overlap/spectroscopic-configuration interaction). PM3 results show that long PPSA oligomers present alternating in- and out-of-plane rings with torsion angles about 60°. The ZINDO-simulated spectra compare well with the available experimental data. The origin of the low PPSA conductivity is addressed in terms of electronic features presented by isolated polymeric chains. 95 3 252 259 Shirakawa, H., Louis, E.J., MacDiarmid, A.G., Chiang, C.K., Heeger, A.J., (1977) J Chem Soc Chem Commun, pp. 578-580 Chiang, C.K., Fincher, C.R., Park, Y.W., Heeger, A.J., Shirakawa, H., Louis, E.J., Gau, A.C., MacDiarmid, A.G., (1977) Phys Rev Lett, 39, pp. 1098-1101 MacDiarmid, A.G., Heeger, A.J., (1980) Synth Metal, 1, pp. 101-118 Kobayashi, T., Yonegama, H., Tamura, H., (1984) J Electroanal Chem, 161, pp. 419-423 Schön, J.H., Dodabalapur, A., Bao, Z., Kloc, C., Schenker, O., Batlogg, B., (2001) Nature, 410, pp. 189-192 Jérome, D., Bechgaard, K., (2001) Nature, 410, pp. 162-163 Geniès, E.M., Boyle, A., Lapkowski, M., Tsintavis, C., (1990) Synth Metal., 36, pp. 139-182 Wang, L.X., Soczka-Guth, T., Havinga, E., Möllen, K., (1996) Angew Chem Int Edit Engl, 35, pp. 1495-1497 MacDiarmid, A.G., (1993) Conjugated Polymers and Related Materials, p. 73. , In: Salaneck, W. R. Lundström, I. Ranby, B., eds. Oxford University Press: Oxford, UK Salaneck, W.R., Lundström, I., Hjertberg, T., Duke, C.B., Cowell, E., Paton, A., MacDiarmid, A.G., Richter, A.F., (1987) Synth Metal, 18, pp. 291-296 Freund, L., Heitz, W., (1990) Makromol Chem, 191, pp. 815-828 Seymour, R.B., Kirshenbaum, G.S., (1986) High Performance Polymers: Their Origin and Development, , Elsevier: New York Frommer, J.E., Elsenbaum, R.L., Chance, R.R., ACS Symp Ser 1984, 242, pp. 447-459 Tak, Y.H., Bässler, H., Leuninger, J., Müllen, K., (1998) J Phys Chem B, 102, pp. 4887-4891 Leuninger, J., Wang, C., Soczka-Guth, T., Enkelmann, V., Pakula, T., Müllen, K., (1998) Macromolecules, 31, pp. 1720-1727 Dewar, M.J.S., McKee, M.L., (1977) J Am Chem Soc, 99, pp. 5231-5241 Dewar, M.J.S., Zoebish, E.G., Healy, E.F., Stewart, J.J.P., (1985) J Am Chem Soc, 107, pp. 3902-3909 Stewart, J.J.P., (1989) J Comput Chem, 10, pp. 209-220 MOPAC, Version 6.0, , Quantum Chemistry Exchange Program 455 Zerner, M.C., (1991) Reviews in Computational Chemistry II, pp. 313-365. , In: Lipkowitz, K. B. Boyd, D. B., eds. VCH: New York Scano, P., Thompson, C., (1991) J Comput Chem, 12, pp. 172-174 Koll, A., Rospenk, M., Jagodzinska, E., Dziembowska, T., (2000) J Mol Struct, 552, pp. 193-204 Dos Santos, H.F., De Almeida, W.B., (1995) J Mol Struct Theochem, 335, pp. 129-139 Kislov, V.V., Petrov, V.M., Noskov, S.Y., Petrova, V.N., Ivanov, S.N., (1999) Int J Chem, 2 (9), pp. 1-17 Jefford, C.W., Bernadinelli, G., Josso, M.C., Morgantini, P.Y., Weber, J., (1995) J Mol Struct Theochem, 337, pp. 31-37 Soos, Z.G., Galvão, D.S., (1994) J Phys Chem, 98, pp. 1029-1033 Soos, Z.G., Galvão, D.S., Ramaseha, S., Etemad, S., (1993) J Chem Phys, 98, pp. 3016-3021 Gorb, L., Korkin, A., Leszczynski, J., Varnek, A., Mark, F., Schaffner, K., (1998) J Mol Struct Theochem, 425, pp. 137-145 Palafox, M.A., Melendez, F.J., (1999) J Mol Struct Theochem, 459, pp. 239-271 Dewar, M.J.S., Healy, E.F., (1990) J Comput Chem, 11, pp. 541-542 Cyrillo, M., Galvão, D.S., (1999) EPA Newslett, 67, pp. 31-34. , (http://www.unicamp.br/gsonm/chem2pac) Ridley, J., Zerner, M.C., (1976) Theor Chim Acta, 42, pp. 223-236 Edwards, W.D., Zerner, M.C., (1987) Theor Chim Acta, 72, pp. 347-361 Barone, P.M.V.B., Dantas, S.O., Galvão, D.S., (1999) J Mol Struct Theochem, 465, pp. 219-229 Bolívar-Marinez, L.E., Dos Santos, M.C., Galvão, D.S., (1996) J Phys Chem, 106, pp. 11029-11032 Bolívar-Marinez, L.E., Galvão, D.S., Caldas, M.J., (1999) J Phys Chem, B103, pp. 2993-3000