Issue 25, 2021

Raman and ROA analyses of twisted anthracenes: connecting vibrational and electronic/photonic structures

Abstract

In this article the Raman and Raman Optical Activity (ROA) spectra of a series of enantiomeric twisted anthracenes are presented. The evolution of their vibrational spectra is understood in the context of the variation of π-electron delocalization as a result of the twisting imparted by the belt structure and in terms of the modulation of the resonance Raman/ROA effects which are photonic properties also tuned by anthracene twisting. The Raman/ROA vibrational spectra are simulated by several theoretical approaches to account for their vibrational and electronic properties including the theoretical evaluation of resonance effects. We furthermore incorporate a vibrational and ROA activity dissection analysis as provided in the Pyvib2 program valid to establish correlations among vibrational modes of different molecules with different electronic structures and equivalent vibrational dynamics. This paper is one of the very first attempts to use ROA spectroscopy in π-conjugated molecules with twisted and helical morphologies that contrast with the well-known cases of ROA studies of chiral helicenes in which the impact of π-electron delocalization in the electronic/photonic/vibrational (Raman/ROA) spectra is negligible.

Graphical abstract: Raman and ROA analyses of twisted anthracenes: connecting vibrational and electronic/photonic structures

Supplementary files

Article information

Article type
Paper
Submitted
07 Apr 2021
Accepted
30 May 2021
First published
31 May 2021
This article is Open Access
Creative Commons BY-NC license

Phys. Chem. Chem. Phys., 2021,23, 13996-14003

Raman and ROA analyses of twisted anthracenes: connecting vibrational and electronic/photonic structures

L. Palomo, F. Gordillo Gámez, A. Bedi, O. Gidron, J. Casado and F. J. Ramírez, Phys. Chem. Chem. Phys., 2021, 23, 13996 DOI: 10.1039/D1CP01505B

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