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Manifestations of conformational defects in electronic spectra of polysilanes - A theoretical study

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dc.title Manifestations of conformational defects in electronic spectra of polysilanes - A theoretical study en
dc.contributor.author Hanulíková, Barbora
dc.contributor.author Kuřitka, Ivo
dc.relation.ispartof Macromolecular Symposia
dc.identifier.issn 1022-1360 Scopus Sources, Sherpa/RoMEO, JCR
dc.identifier.issn 1521-3900 Scopus Sources, Sherpa/RoMEO, JCR
dc.date.issued 2014
utb.relation.volume 339
utb.relation.issue 1
dc.citation.spage 100
dc.citation.epage 111
dc.event.title 19th European Symposium on polymer Spectroscopy (ESOPS 19)
dc.event.location Prague
utb.event.state-en Czech Republic
utb.event.state-cs Česká republika
dc.event.sdate 2013-07-07
dc.event.edate 2013-07-11
dc.type article
dc.language.iso en
dc.publisher Wiley-VCH Verlag GmbH & Co.
dc.identifier.doi 10.1002/masy.201300143
dc.relation.uri http://onlinelibrary.wiley.com/doi/10.1002/masy.201300143/abstract
dc.subject calculations en
dc.subject density functional theory en
dc.subject kink en
dc.subject polysilanes en
dc.subject UV-vis spectroscopy en
dc.description.abstract In this paper, density functional theory (DFT) and time dependent DFT (TDDFT) are applied on the calculation of electronic properties of alkyl- and aryl-substituted oligosilanes with conformational defect introduced into their silicon chain. Oligo[methyl(phenyl)silane]s and oligo(dimethylsilane)s up to 10 or 13 mer units, respectively, are treated as model structures by DFT and TDDFT with B3LYP/6-31 G* base. Frontier molecular orbital (FMO) energies evince the dependence on the presence as well as on the position of the defect in oligomer backbones. Delocalization of FMO is strongly influenced by position of the defect which in some cases divides the molecule to the FMO-rich part and the part almost without FMO delocalization and therefore affects location of electrons. Behaviour of longer chains in analogous polysilanes is deduced from linear regression of plots of FMO energy over the inverse of the polymerization degree. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim. en
utb.faculty University Institute
utb.faculty Faculty of Technology
dc.identifier.uri http://hdl.handle.net/10563/1004647
utb.identifier.obdid 43872824
utb.identifier.scopus 2-s2.0-84900839188
utb.identifier.wok 000336480500011
utb.identifier.coden MSYME
utb.source j-wok
dc.date.accessioned 2015-06-04T12:54:40Z
dc.date.available 2015-06-04T12:54:40Z
utb.ou Centre of Polymer Systems
utb.contributor.internalauthor Hanulíková, Barbora
utb.contributor.internalauthor Kuřitka, Ivo
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