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Conformation changes of polysilanes during the polaron formation
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SYSNO ASEP 0188878 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Ostatní články Title Conformation changes of polysilanes during the polaron formation Author(s) Toman, Petr (UMCH-V) RID, ORCID
Nešpůrek, Stanislav (UMCH-V) RID
Jang, J. W. (KR)
Lee, C. E. (KR)Source Title Current Applied Physics. - : Elsevier - ISSN 1567-1739
Roč. 2, č. 4 (2002), s. 327-330Number of pages 4 s. Action Multilateral Symposium between the Korean Academy of Science and Technology and the Foreign Academies Event date 08.05.2002-10.05.2002 VEvent location Seoul Country KR - Korea, Republic of Event type WRD Language eng - English Country NL - Netherlands Keywords polaron ; polysilane ; quantum chemical calculation Subject RIV CD - Macromolecular Chemistry R&D Projects GA203/99/P009 GA ČR - Czech Science Foundation (CSF) IAA1050901 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR) CEZ AV0Z4050913 - UMCH-V Annotation 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. Workplace Institute of Macromolecular Chemistry Contact Eva Čechová, cechova@imc.cas.cz ; Tel.: 296 809 358 Year of Publishing 2003
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