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dc.contributor.authorPalomo, Luis
dc.contributor.authorGordillo Gámez, Fernando
dc.contributor.authorBedi, Anjan
dc.contributor.authorGidron, Ori
dc.contributor.authorCasado-Cordon, Juan 
dc.contributor.authorRamirez-Aguilar, Francisco Javier 
dc.date.accessioned2022-04-29T12:44:37Z
dc.date.available2022-04-29T12:44:37Z
dc.date.issued2021-05-31
dc.identifier.citationPalomo, 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/D1CP01505Bes_ES
dc.identifier.urihttps://hdl.handle.net/10630/24012
dc.description.abstractIn 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.es_ES
dc.description.sponsorshipFunding 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’’)es_ES
dc.language.isoenges_ES
dc.publisherRoyal Society of Chemistryes_ES
dc.rightsinfo:eu-repo/semantics/openAccesses_ES
dc.rights.urihttp://creativecommons.org/licenses/by-nc/4.0/*
dc.subjectEspectroscopía Ramanes_ES
dc.subject.otherRaman optical activityes_ES
dc.titleRaman and ROA analyses of twisted anthracenes: connecting vibrational and electronic/photonic structureses_ES
dc.typeinfo:eu-repo/semantics/articlees_ES
dc.centroFacultad de Cienciases_ES
dc.identifier.doihttps://doi.org/10.1039/D1CP01505B
dc.rights.ccAtribución-NoComercial 4.0 Internacional*


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