Assignment of the Raman Spectrum of Benzylic Amide [2]Catenane: Raman Microscopy Experiments and First-Principles Calculations

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Show simple item record Romero-Muñiz, Carlos Paredes-Roibás, Denís López, Concepción Hernanz, Antonio Gavira-Vallejo, José María
dc.contributor.other UAM. Departamento de Física Teórica de la Materia Condensada es_ES 2019-03-07T09:37:50Z 2019-03-07T09:37:50Z 2018-07-17
dc.identifier.citation Journal of Physical Chemistry C 122.31 (2018): 18102-18109 en_US
dc.identifier.issn 1932-7447 (print) en
dc.identifier.issn 1932-7455 (online) en
dc.description This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Physical Chemistry C, © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see en_US
dc.description.abstract In this work, we use Raman spectroscopy and quantum first-principles calculations to unveil the experimental spectrum of a complex molecular solid-like benzylic amide [2]catenane, a representative example of a mechanically interlocked molecular architecture. We use large-scale density functional theory calculations to obtain the complete set of vibrational normal modes of the catenane crystal, whose unit cell contains 544 atoms. Subsequently, we demonstrate that these calculations are able to accurately reproduce the experimental Raman spectrum of this molecular compound, without introducing any empirical corrections or fittings in the calculated eigenfrequencies. Thanks to the good agreement between the experimental and theoretical spectra, it is possible to carry out the complete assignment of the main vibrational modes responsible for the whole spectrum. A detailed description in terms of the usual internal coordinates is given for all of these representative modes. This description, rather difficult from the experimental point of view, provides valuable information about the molecular structure of this compound, compatible with experimental evidences reported in the literature en_US
dc.format.extent 31 pag. en
dc.format.mimetype application/pdf en
dc.language.iso eng en
dc.publisher American Chemical Society en_US
dc.relation.ispartof Journal of Physical Chemistry C en_US
dc.rights © 2018 American Chemical Society en_US
dc.subject.other Calculations en_US
dc.subject.other Raman scattering en_US
dc.subject.other Amides en_US
dc.subject.other Architectural acoustics en_US
dc.subject.other Aromatic compounds en_US
dc.subject.other Density functional theory en_US
dc.title Assignment of the Raman Spectrum of Benzylic Amide [2]Catenane: Raman Microscopy Experiments and First-Principles Calculations en_US
dc.type article en
dc.subject.eciencia Física es_ES
dc.subject.eciencia Química es_ES 2019-07-17
dc.relation.publisherversion es_ES
dc.identifier.doi 10.1021/acs.jpcc.8b04904 es_ES
dc.identifier.publicationfirstpage 18102 es_ES
dc.identifier.publicationissue 31 es_ES
dc.identifier.publicationlastpage 18109 es_ES
dc.identifier.publicationvolume 122 es_ES
dc.type.version info:eu-repo/semantics/acceptedVersion en
dc.rights.accessRights openAccess en

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