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- Title
Predicting the Switchable Screw Sense in Fluorene-Based Polymers.
- Authors
Pietropaolo, Adriana; Wang, Yue; Nakano, Tamaki
- Abstract
A chirality-switching free-energy landscape was reconstructed on a 43-mer of poly(9,9-dioctylfluoren-2,7-diyl) (PDOF). The simulations were conducted on amorphous silica surface as well as in the vacuum phase for a single chain or for a group of sixteen chains. The achiral-to-chiral transition occurs only on amorphous silica (activation free-energy 35 kcal mol−1), where the enantiomeric (homochiral) basins are detected. This was supported by the experiments where effective chirality induction to PDOF using circularly polarized light (CPL) was attained only for a film deposited on a quartz glass and not for a solution or a suspension. These results indicate that interactions of PDOF with amorphous silica play a crucial role in chirality switching. Importance of chain assembling was also indicated. Theoretical ECD spectra of the enantiomeric basins containing a 51 helix reproduce the experimental spectra.
- Subjects
FLUORENE; POLYMERS; SIMULATION methods &; models; CHIRALITY; SILICA
- Publication
Angewandte Chemie International Edition, 2015, Vol 54, Issue 9, p2688
- ISSN
1433-7851
- Publication type
Article
- DOI
10.1002/anie.201411313