Original title: Quantum mechanical calculations of the properties of oligosilanes
Authors: Toman, Petr
Document type: Papers
Conference/Event: Seminar on Physics and Chemistry of Molecular Systems /7./, Brno (CZ), 2001-12-13
Year: 2002
Language: eng
Abstract: 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.
Keywords: oligo[methyl(phenyl)silanes]; polarons; quantum mechanical study
Project no.: CEZ:AV0Z4050913 (CEP), GA203/99/P009 (CEP), GA202/01/0518 (CEP), LB98202 (CEP)
Funding provider: GA ČR, GA ČR, GA MŠk
Host item entry: Conference Proceedings, ISBN 80-214-2265-3

Institution: Institute of Macromolecular Chemistry AS ČR (web)
Document availability information: Fulltext is available at the institute of the Academy of Sciences.
Original record: http://hdl.handle.net/11104/0084924

Permalink: http://www.nusl.cz/ntk/nusl-28018


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