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

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dc.contributor.authorRomero Muñiz, Carlos
dc.contributor.authorParedes Roibás, Denís
dc.contributor.authorHernanz, Antonio
dc.contributor.authorLópez García, Concepción
dc.contributor.authorGavira Vallejo, José María
dc.date.accessioned2024-05-20T11:18:31Z
dc.date.available2024-05-20T11:18:31Z
dc.date.issued2018
dc.description.abstractIn 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
dc.description.versionversión final
dc.identifier.doi10.1021/acs.jpcc.8b04904
dc.identifier.issn1932-7455
dc.identifier.urihttps://hdl.handle.net/20.500.14468/11617
dc.journal.titleThe Journal of Physical Chemistry C
dc.journal.volume122
dc.language.isoen
dc.publisherAmerican Chemical Society
dc.relation.centerFacultades y escuelas::Facultad de Ciencias
dc.relation.departmentCiencias y Técnicas Fisicoquímicas
dc.rightsAtribución-NoComercial-SinDerivadas 4.0 Internacional
dc.rightsinfo:eu-repo/semantics/openAccess
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0
dc.titleAssignment of the Raman Spectrum of Benzylic Amide [2]Catenane: Raman Microscopy Experiments and First-Principles Calculationses
dc.typeartículoes
dc.typejournal articleen
dspace.entity.typePublication
person.familyNameLópez García
person.familyNameGavira Vallejo
person.givenNameConcepción
person.givenNameJosé María
person.identifier.orcid0000-0002-2343-902X
person.identifier.orcid0000-0002-6037-5731
relation.isAuthorOfPublication2545e8b7-8504-4d33-8f3f-f0c11afcc748
relation.isAuthorOfPublicatione90dc241-289d-4e80-afd8-cde46576afe0
relation.isAuthorOfPublication.latestForDiscovery2545e8b7-8504-4d33-8f3f-f0c11afcc748
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