Conformation changes of polysilanes during the polaron formation

0188878 - UMCH-V 20023143 RIV NL eng J - Journal Article
Toman, Petr - Nešpůrek, Stanislav - Jang, J. W. - Lee, C. E.
Conformation changes of polysilanes during the polaron formation.
Current Applied Physics. Roč. 2, č. 4 (2002), s. 327-330. ISSN 1567-1739. E-ISSN 1878-1675.
[Multilateral Symposium between the Korean Academy of Science and Technology and the Foreign Academies. Seoul, 08.05.2002-10.05.2002]
R&D Projects: GA ČR GA203/99/P009; GA AV ČR IAA1050901
Grant - others:GA-(PL) 4T09A 13222
Institutional research plan: CEZ:AV0Z4050913
Keywords : polaron * polysilane * quantum chemical calculation
Subject RIV: CD - Macromolecular Chemistry
Impact factor: 1.117, year: 2002

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.
Permanent Link: http://hdl.handle.net/11104/0084757