Semiempirical Studies Of The Electronic Structure Of Polyphenylene Sulfide Phenyleneamine

dc.creatorGiro R.
dc.creatorGalvao D.S.
dc.date2003
dc.date2015-06-30T17:30:12Z
dc.date2015-11-26T14:08:45Z
dc.date2015-06-30T17:30:12Z
dc.date2015-11-26T14:08:45Z
dc.date.accessioned2018-03-28T21:09:18Z
dc.date.available2018-03-28T21:09:18Z
dc.identifier
dc.identifierInternational Journal Of Quantum Chemistry. , v. 95, n. 3, p. 252 - 259, 2003.
dc.identifier207608
dc.identifier10.1002/qua.10722
dc.identifierhttp://www.scopus.com/inward/record.url?eid=2-s2.0-0142007935&partnerID=40&md5=a528bd0b85017f56d956ee8e275f231f
dc.identifierhttp://www.repositorio.unicamp.br/handle/REPOSIP/102333
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/102333
dc.identifier2-s2.0-0142007935
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1241073
dc.descriptionPolyphenylene 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.
dc.description95
dc.description3
dc.description252
dc.description259
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dc.languageen
dc.publisher
dc.relationInternational Journal of Quantum Chemistry
dc.rightsfechado
dc.sourceScopus
dc.titleSemiempirical Studies Of The Electronic Structure Of Polyphenylene Sulfide Phenyleneamine
dc.typeArtículos de revistas


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