Název: Quantum mechanical calculations of the properties of oligosilanes
Autoři: Toman, Petr
Typ dokumentu: Příspěvky z konference
Konference/Akce: Seminar on Physics and Chemistry of Molecular Systems /7./, Brno (CZ), 2001-12-13
Rok: 2002
Jazyk: eng
Abstrakt: Quantum mechanical study of polarons in oligo[methyl(phenyl)silanes] (OMPSi) was performed. The conformations of the defect-free OMPSi and OMPSi containing positive and negative polaron were optimized by measns of B3LYP method. For comparison and evaluation of the substituent effects, the conformation of the unsubstituted oligosilane was also calculated. The conformations were described by means of Si-Si bond lengths and Si-Si-Si bond angles. The negative polaron conformation shows a significant chain stretching. On the other hand, the positive polaron conformation is shrunk. The explanation is based on the changes of the electron densities. There is also a strong influence of the substituents on the conformation of the negative polaron. The middle Si-Si bond is much shorter for the substitute oligomer and the bond angles are smaller. On the other hand, the influence of the substituents on the conformation of the positive polaron is small.
Klíčová slova: oligo[methyl(phenyl)silanes]; polarons; quantum mechanical study
Číslo projektu: CEZ:AV0Z4050913 (CEP), GA203/99/P009 (CEP), GA202/01/0518 (CEP), LB98202 (CEP)
Poskytovatel projektu: GA ČR, GA ČR, GA MŠk
Zdrojový dokument: Conference Proceedings, ISBN 80-214-2265-3

Instituce: Ústav makromolekulární chemie AV ČR (web)
Informace o dostupnosti dokumentu: Dokument je dostupný v příslušném ústavu Akademie věd ČR.
Původní záznam: http://hdl.handle.net/11104/0084924

Trvalý odkaz NUŠL: http://www.nusl.cz/ntk/nusl-28018


Záznam je zařazen do těchto sbírek:
Věda a výzkum > AV ČR > Ústav makromolekulární chemie
Konferenční materiály > Příspěvky z konference