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00925njm 22002777a 4500 dc Palomo Gil, Luis author Gordillo Gámez, Fernando author Bedi, Anjan author Gidron, Ori author Casado-Cordón, Juan author Ramírez-Aguilar, Francisco Javier author 2021-05-31 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 p-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 p-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 p-electron delocalization in the electronic/photonic/vibrational (Raman/ROA) spectra is negligible. 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 https://hdl.handle.net/10630/24012 10.1039/D1CP01505B Espectroscopía Raman Raman and ROA analyses of twisted anthracenes: connecting vibrational and electronic/photonic structures