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

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F70883521%3A28610%2F14%3A43872449" target="_blank" >RIV/70883521:28610/14:43872449 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1002/masy.201300143" target="_blank" >http://dx.doi.org/10.1002/masy.201300143</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1002/masy.201300143" target="_blank" >10.1002/masy.201300143</a>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CD - Makromolekulární chemie

OECD FORD obor

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Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2014

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Macromolecular symposia

ISSN

1022-1360

e-ISSN

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Svazek periodika

339

Číslo periodika v rámci svazku

1

Stát vydavatele periodika

DE - Spolková republika Německo

Počet stran výsledku

12

Strana od-do

100-111

Kód UT WoS článku

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EID výsledku v databázi Scopus

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