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Statements

Subject Item
n2:RIV%2F61389013%3A_____%2F02%3A55023143%21RIV%2F2003%2FGA0%2FA55003%2FN
rdf:type
n5:Vysledek skos:Concept
dcterms: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 substituent effects, 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. 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 substituent effects, 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.
dcterms:title
Conformation changes of polysilanes during the polaron formation. Conformation changes of polysilanes during the polaron formation.
skos:prefLabel
Conformation changes of polysilanes during the polaron formation. Conformation changes of polysilanes during the polaron formation.
skos:notation
RIV/61389013:_____/02:55023143!RIV/2003/GA0/A55003/N
n3:strany
327;330
n3:aktivita
n18:Z n18:P
n3:aktivity
P(GA203/99/P009), P(IAA1050901), Z(AV0Z4050913)
n3:cisloPeriodika
4
n3:dodaniDat
n12:2003
n3:domaciTvurceVysledku
n8:5801737 Toman, Petr
n3:druhVysledku
n4:J
n3:duvernostUdaju
n15:S
n3:entitaPredkladatele
n16:predkladatel
n3:idSjednocenehoVysledku
641582
n3:idVysledku
RIV/61389013:_____/02:55023143
n3:jazykVysledku
n9:eng
n3:klicovaSlova
polaron; polysilane; quantum chemical calculation
n3:klicoveSlovo
n11:polaron n11:quantum%20chemical%20calculation n11:polysilane
n3:kodStatuVydavatele
NL - Nizozemsko
n3:kontrolniKodProRIV
[2C892E9128DC]
n3:nazevZdroje
Current Applied Physics
n3:obor
n17:CD
n3:pocetDomacichTvurcuVysledku
2
n3:pocetTvurcuVysledku
4
n3:pocetUcastnikuAkce
0
n3:pocetZahranicnichUcastnikuAkce
0
n3:projekt
n13:IAA1050901 n13:GA203%2F99%2FP009
n3:rokUplatneniVysledku
n12:2002
n3:svazekPeriodika
2
n3:tvurceVysledku
Lee, C. E. Jang, J. W. Toman, Petr Nešpůrek, Stanislav
n3:zamer
n14:AV0Z4050913
s:issn
1567-1739
s:numberOfPages
4