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

Result code in 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>

Result on the web

<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>

Result language

angličtina

Original language name

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

Original language 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.

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CD - Macromolecular chemistry

OECD FORD branch

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Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

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

Publication year

2014

Confidentiality

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

Name of the periodical

Macromolecular symposia

ISSN

1022-1360

e-ISSN

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Volume of the periodical

339

Issue of the periodical within the volume

1

Country of publishing house

DE - GERMANY

Number of pages

12

Pages from-to

100-111

UT code for WoS article

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EID of the result in the Scopus database

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