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dc.contributor.authorAranda Ruiz, Daniel
dc.contributor.authorCerezo Bastida, Javier
dc.contributor.authorPescitelli, Gennaro
dc.contributor.authorAvila Ferrer, Francisco José
dc.contributor.authorSoto-Martin, Juan 
dc.contributor.authorSantoro, Fabrizio
dc.date.accessioned2019-07-19T11:09:03Z
dc.date.available2019-07-19T11:09:03Z
dc.date.created2019
dc.date.issued2019-07-19
dc.identifier.urihttps://hdl.handle.net/10630/18091
dc.description.abstractChiral polythiophenes (PTs) are interesting as organic electronics materials because of their optoelectronic properties, which may arise from ordered supramolecular packings. Chiroptical techniques like ECD can detect these packings, however, their interpretation is often based on qualitative arguments, and a detailed study from the computational point of view is necessary. PTs aggregates were previously studied using a simple dimeric model achieving a very good agreement with experiments, but the possible contribution of single-chains was still unexplored. We studied the vibronic features of single-chain polythiophenes spectra using transoid ribbons and cisoid helices ideal structures with variable number of units and inter-ring torsion angle. In order to account for the flexibility introduced by this angle, a new protocol to define reduced-dimensionally spaces was developed, removing the off-equilibrium modes. Our results show that transoid ribbons ECD is monosignated, while cisoid helices can be bi- or tri-signated. These results are compared and discussed with several experimental data, allowing us to distinguish the source of the ECD spectrum: transoid ribbon, cisoid helix or aggregates.en_US
dc.description.sponsorshipUniversidad de Málaga. Campus de Excelencia Internacional Andalucía Tech.en_US
dc.language.isoengen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectEspectroscopíaen_US
dc.subjectCongresos y conferenciasen_US
dc.subjectQuímica Físicaen_US
dc.titleA computational study of the vibrationally-resolved electronic circular dichroism spectra of single-chain transoid and cisoid oligothiophenes in chiral conformationsen_US
dc.typeinfo:eu-repo/semantics/conferenceObjecten_US
dc.centroFacultad de Cienciasen_US
dc.relation.eventtitle17th International Conference on Chiroptical Spectroscopyen_US
dc.relation.eventplacePisa, Italiaen_US
dc.relation.eventdate23/06/2019 al 27/06/2019en_US


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