Show simple item record

dc.contributor.authorFernández Rodríguez, Berta
dc.contributor.authorFernández Villar, Zulema
dc.contributor.authorQuiñoá Cabana, Emilio
dc.contributor.authorFreire Iribarne, Félix Manuel
dc.date.accessioned2021-08-10T12:39:08Z
dc.date.available2021-08-10T12:39:08Z
dc.date.issued2021
dc.identifier.citationMolecules 2021, 26(12), 3530; https://doi.org/10.3390/molecules26123530
dc.identifier.urihttp://hdl.handle.net/10347/26741
dc.description.abstractSupramolecular helices that arise from the self-assembly of small organic molecules via non-covalent interactions play an important role in the structure and properties of the corresponding materials. Here we study the supramolecular helical aggregation of oligo(phenyleneethynylene) monomers from a theoretical point of view, always guiding the studies with experimentally available data. In this way, by systematically increasing the number of monomer units, optimized n-mer geometries are obtained along with the corresponding absorption and circular dichroism spectra. For the geometry optimizations we use density functional theory together with the B3LYP-D3 functional and the 6–31G** basis set. For obtaining the spectra we resort to time-dependent density functional theory using the CAM-B3LYP functional and the 3–21G basis set. These combinations of density functional and basis set were selected after systematic convergence studies. The theoretical results are analyzed and compared to the experimentally available spectra, observing a good agreement
dc.description.sponsorshipThis research was funded by Ministerio de Ciencia e Innovación, grant number PID2019-107307RB-100; Xunta de Galicia, grants number and ED431C 2018/30, ED431C 2017/17 and ED431G 2019/03; and the European Regional Development Fund (ERDF)
dc.language.isoeng
dc.publisherMDPI
dc.relationinfo:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2019-107307RB-100/ES/SIMULACION DE BIOCOMBUSTIBLES Y ADITIVOS DE GASOLINA
dc.rights© 2021 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/)
dc.rightsAtribución 4.0 Internacional
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/
dc.subjectOligo(phenyleneethynylene)
dc.subjectMonomer aggregation
dc.subjectSupramolecular helices
dc.subjectDensity functional theory and time-dependent density functional theory calculations
dc.subjectGeometry optimizations
dc.subjectAbsorption spectra
dc.subjectElectron circular dichroism spectra
dc.titleFrom Oligo(Phenyleneethynylene) Monomers to Supramolecular Helices: The Role of Intermolecular Interactions in Aggregation
dc.typeinfo:eu-repo/semantics/article
dc.identifier.DOI10.3390/molecules26123530
dc.relation.publisherversionhttps://doi.org/10.3390/molecules26123530
dc.type.versioninfo:eu-repo/semantics/publishedVersion
dc.identifier.e-issn1420-3049
dc.rights.accessrightsinfo:eu-repo/semantics/openAccess
dc.contributor.affiliationUniversidade de Santiago de Compostela. Centro de Investigación en Química Biolóxica e Materiais Moleculares
dc.contributor.affiliationUniversidade de Santiago de Compostela. Departamento de Química Física
dc.contributor.affiliationUniversidade de Santiago de Compostela. Departamento de Química Orgánica
dc.description.peerreviewedSI


Files in this item

application/pdf
Name: 2021_molecules_fernandez_from.pdf
Size: 3.075 Mb
Format: PDF


Thumbnail

This item appears in the following Collection(s)

Show simple item record

© 2021 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/)
Except where otherwise noted, this item's license is described as  © 2021 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/)





Harvesters:Useful links:
Universidade de Santiago de Compostela | Teléfonos: +34 881 811 000 e +34 982 820 000 | Contact Us | Send Feedback