Dynamics of siloxane chains bearing phenyl chromophores
Molecular dynamics simulations are used to model the conformational motions associated with transitions between rotational states which may be responsible for the coupling between chromophores (excimer forming states) in the chains of poly(methylphenylsiloxane). Analysis of the trajectories show tha...
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Published in | Polymer international Vol. 48; no. 8; pp. 665 - 670 |
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Main Authors | , , , |
Format | Journal Article Conference Proceeding |
Language | English |
Published |
Chichester, UK
John Wiley & Sons, Ltd
01.08.1999
Wiley |
Subjects | |
Online Access | Get full text |
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Summary: | Molecular dynamics simulations are used to model the conformational motions associated with transitions between rotational states which may be responsible for the coupling between chromophores (excimer forming states) in the chains of poly(methylphenylsiloxane). Analysis of the trajectories show that the rotations around backbone bonds occur much faster than the coupling–uncoupling between the lateral chromophores. Although fast, the rotations around backbone bonds are strongly coordinated, each pair of SiOSi bonds rotating in a concerted fashion, such that the lateral phenyl groups (attached to the Si atoms) remain coupled over long times (many backbone rotations). The quantitative assessment of these results is established by calculating the correlation times for the backbone rotational angles (SiO), for the distance separating chromophores (Ph···Ph), and for the lateral SiPh bonds. The relevance for the kinetics of excimer emission is discussed.
© 1999 Society of Chemical Industry |
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Bibliography: | Ministerio de Educación y Cultura, Spain - No. Project no. PB95-0247; No. Project no. PB95-0385 ArticleID:PI208 Accion Integrada España-Portugal istex:56FA3B8170CDF469DAFE38A73BBDC631FC0BA588 ark:/67375/WNG-6FF1ZSDT-X ObjectType-Article-2 SourceType-Scholarly Journals-1 ObjectType-Feature-1 content type line 23 |
ISSN: | 0959-8103 1097-0126 |
DOI: | 10.1002/(SICI)1097-0126(199908)48:8<665::AID-PI208>3.0.CO;2-# |