Conformation changes of polysilanes during the polaron formation.

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61389013%3A_____%2F02%3A55023143" target="_blank" >RIV/61389013:_____/02:55023143 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Result language
angličtina
Original language name
Conformation changes of polysilanes during the polaron formation.
Original language description
Quantum mechanical studies of polaron formation in oligo[methyl(phenyl)silane](QMPSi) was performed. The conformations of the neutral, positively and negatively charged OMPSi were optimized by means of B3LYP method. For the evaluation of the substituenteffects, the conformation of the unsubstituted oligosilane chain was also calculated. The negative polaron conformation shows a significant stretching of the chain, whereas the positive polaron conformation is shrunk.
Czech name
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Czech description
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Type
J<sub>x</sub> - 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)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year
2002
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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