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- Title
Learning how planarization can affect dichroic patterns in polyfluorenes.
- Authors
Pietropaolo, Adriana; Nakano, Tamaki
- Abstract
The circular dichroism spectra of a single chain of polyfluorene was predicted for a p‐twisted helix conformation and local planarized polymer sections in the presence and in the absence of thermal vibrations. Under thermal vibrations at 300 K, the planarized section of polyfluorene affords a red‐shifted positive dichroic band between 446 and 456 nm, preserving a degree of chirality. The S1 ← S0 excitation energy decreases from 3.29 eV, for the p‐twisted helix to 2.77 or 2.71 eV, for planarized sections with one or two coplanar twists, respectively. Thermal vibrations and intramolecular rotations eventually affect the circular dichroism spectrum patterns, where planarized bent conformers induce a positive band towards 450 nm.
- Subjects
CIRCULAR dichroism; POLYFLUORENES; MOLECULAR dynamics; POLYMERS; CHIRALITY
- Publication
Chirality, 2020, Vol 32, Issue 5, p661
- ISSN
0899-0042
- Publication type
Article
- DOI
10.1002/chir.23219