About: Manifestations of conformational defects in electronic spectra of polysilanes

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About: Manifestations of conformational defects in electronic spectra of polysilanes - A theoretical study Goto Sponge Distinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	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. 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. (en)
Title	Manifestations of conformational defects in electronic spectra of polysilanes - A theoretical study Manifestations of conformational defects in electronic spectra of polysilanes - A theoretical study (en)
skos:prefLabel	Manifestations of conformational defects in electronic spectra of polysilanes - A theoretical study Manifestations of conformational defects in electronic spectra of polysilanes - A theoretical study (en)
skos:notation	RIV/70883521:28610/14:43872449!RIV15-MSM-28610___
http://linked.open...avai/riv/aktivita	P
http://linked.open...avai/riv/aktivity	P(ED2.1.00/03.0111), P(EE.2.3.20.0104)
http://linked.open...iv/cisloPeriodika	1
http://linked.open...vai/riv/dodaniDat	2015
http://linked.open...aciTvurceVysledku	Kuřitka, Ivo Hanulíková, Barbora
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Univerzita Tomáše Bati ve Zlíně / Univerzitní institut
http://linked.open...dnocenehoVysledku	27130
http://linked.open...ai/riv/idVysledku	RIV/70883521:28610/14:43872449
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	UV-vis spectroscopy; polysilanes; kink; density functional theory; calculations (en)
http://linked.open.../riv/klicoveSlovo	kink density functional theory UV-vis spectroscopy calculations polysilanes
http://linked.open...odStatuVydavatele	DE - Spolková republika Německo
http://linked.open...ontrolniKodProRIV	[BE9133DE2B71]
http://linked.open...i/riv/nazevZdroje	Macromolecular symposia
http://linked.open...in/vavai/riv/obor	CD
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	2 (xsd:int)
http://linked.open...vavai/riv/projekt	Centre of Polymer Systems Advanced theoretical and experimental studies of polymer systems
http://linked.open...UplatneniVysledku	2014
http://linked.open...v/svazekPeriodika	339
http://linked.open...iv/tvurceVysledku	Kuřitka, Ivo Hanulíková, Barbora
issn	1022-1360
number of pages	12 (xsd:int)
http://bibframe.org/vocab/doi	10.1002/masy.201300143
http://localhost/t...ganizacniJednotka	28610

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