Electronic structure and optical spectroscopy of conducting electrochromic devices

dc.creatorDel Nero, J
dc.creatorLaks, B
dc.date2001
dc.date2014-11-17T10:14:06Z
dc.date2015-11-26T16:42:08Z
dc.date2014-11-17T10:14:06Z
dc.date2015-11-26T16:42:08Z
dc.date.accessioned2018-03-28T23:26:35Z
dc.date.available2018-03-28T23:26:35Z
dc.identifierJournal Of Molecular Modeling. Springer-verlag, v. 7, n. 9, n. 354, n. 359, 2001.
dc.identifier0948-5023
dc.identifierWOS:000171594100005
dc.identifierhttp://www.repositorio.unicamp.br/jspui/handle/REPOSIP/64542
dc.identifierhttp://www.repositorio.unicamp.br/handle/REPOSIP/64542
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/64542
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1273166
dc.descriptionInterest in conductive organic polymers has considerably increased since the discovery in 1977 of the doped molecule polyacetylene. Recently, polymers of dithienopyrrole (DP), dithienothiophene (DT) and thionaphtheneindole (TNI) have been synthesized electrochemically showing for several monomer ratios good electrochromic and conducting characteristics. The aim of this paper is to investigate theoretically the electrical and optical properties of the above mentioned polymers. Therefore, we have performed a conformational structure study followed by electronic structure calculations. Also we present a spectroscopic study for oligomers built with the monomers of these materials. In our calculations we utilized the semiempirical method AM1 for the electronic and geometric simulation of the polymers. Optical absorption spectra for neutral and charged systems were calculated using the INDO/S-CI method. All three systems showed similar electronic behavior but significant differences can be seen on the TNI monomer optical spectra. Our results are in good agreement with the experimental ones.
dc.description7
dc.description9
dc.description354
dc.description359
dc.languageen
dc.publisherSpringer-verlag
dc.publisherNew York
dc.publisherEUA
dc.relationJournal Of Molecular Modeling
dc.relationJ. Mol. Model.
dc.rightsfechado
dc.rightshttp://www.springer.com/open+access/authors+rights?SGWID=0-176704-12-683201-0
dc.sourceWeb of Science
dc.subjectdensity of states
dc.subjecttheoretical absorption
dc.subjectdithienopyrrole
dc.subjectdithienothiophene
dc.subjectthionaphtheneindole
dc.subjectIntermediate Neglect
dc.subjectDifferential Overlap
dc.subjectPolycarbonitrile
dc.subjectOptimization
dc.subjectPolymerization
dc.subjectPolyacetylene
dc.subjectParameters
dc.subjectCopolymer
dc.subjectPolyazine
dc.subjectDefects
dc.titleElectronic structure and optical spectroscopy of conducting electrochromic devices
dc.typeArtículos de revistas


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