open access

https://hdl.handle.net/2115/81207

Learning how planarization can affect dichroic patterns in polyfluorenes

英語

polymer simulations

2020-05

John Wiley & Sons

Chirality

32(5)

661-666

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.

学術雑誌論文

Accepted Manuscript

This is the peer reviewed version of the following article: Pietropaolo, A, Nakano, T. Learning how planarization can affect dichroic patterns in polyfluorenes. Chirality. 2020; 32: 661– 666, which has been published in final form at https://doi.org/10.1002/chir.23219 . This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Self-Archiving.

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