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Type: Artigo de periódico
Title: Semiempirical Studies Of The Electronic Structure Of Polyphenylene Sulfide Phenyleneamine
Author: Giro R.
Galvao D.S.
Abstract: 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.
Rights: fechado
Identifier DOI: 10.1002/qua.10722
Date Issue: 2003
Appears in Collections:Unicamp - Artigos e Outros Documentos

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