RT Journal Article
T1 Raman and ROA analyses of twisted anthracenes: connecting vibrational and electronic/photonic structures
A1 Palomo Gil, Luis
A1 Gordillo Gámez, Fernando
A1 Bedi, Anjan
A1 Gidron, Ori
A1 Casado-Cordón, Juan
A1 Ramírez-Aguilar, Francisco Javier
K1 Espectroscopía Raman
AB In this article the Raman and Raman Optical Activity (ROA) spectra of a series of enantiomeric twistedanthracenes are presented. The evolution of their vibrational spectra is understood in the context of thevariation of p-electron delocalization as a result of the twisting imparted by the belt structure and interms of the modulation of the resonance Raman/ROA effects which are photonic properties also tunedby anthracene twisting. The Raman/ROA vibrational spectra are simulated by several theoreticalapproaches to account for their vibrational and electronic properties including the theoretical evaluationof resonance effects. We furthermore incorporate a vibrational and ROA activity dissection analysis asprovided in the Pyvib2 program valid to establish correlations among vibrational modes of different moleculeswith different electronic structures and equivalent vibrational dynamics. This paper is one of the very firstattempts to use ROA spectroscopy in p-conjugated molecules with twisted and helical morphologies thatcontrast with the well-known cases of ROA studies of chiral helicenes in which the impact of p-electrondelocalization in the electronic/photonic/vibrational (Raman/ROA) spectra is negligible.
PB Royal Society of Chemistry
YR 2021
FD 2021-05-31
LK https://hdl.handle.net/10630/24012
UL https://hdl.handle.net/10630/24012
LA eng
NO Palomo, Luis ; Gordillo Gámez, Fernando ; Bedi, Anjan ; Gidron, Ori ; Casado-Cordon, Juan ; Ramirez-Aguilar, Francisco Javier.  Raman and ROA analyses of twisted anthracenes: connecting vibrational and electronic/photonic structures. Cite this: Phys. Chem. Chem. Phys., 2021, 23, 13996. https://doi.org/10.1039/D1CP01505B
NO Funding for open access charge: Universidad de Málaga. We thank MINECO/FEDER of the Spanish Government (project reference PGC2018-098533-B-100) and the Junta de Andalucía, Spain (UMA18FEDERJA057). We also thank the vibrational spectroscopy unit of the Research Central Services (SCAI) of the University of Ma´laga. O. G. acknowledges support from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation program (grant agreement no. 850836, ERC Starting Grant ‘‘PolyHelix’’)
DS RIUMA. Repositorio Institucional de la Universidad de Málaga
RD 23 ene 2026