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A comprehensive study of the molecular vibrations in solid-state benzylic amide [2]catenane

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dc.contributor.authorRomero Muñiz, Carlos
dc.contributor.authorParedes Roibás, Denís
dc.contributor.authorHernanz, Antonio
dc.contributor.authorGavira Vallejo, José María
dc.date.accessioned2024-05-20T11:18:30Z
dc.date.available2024-05-20T11:18:30Z
dc.date.issued2019
dc.description.abstractThe interpretation of vibrational spectra is often complex but a detailed knowledge of the normal modes responsible for the experimental bands provides valuable information about the molecular structure of the sample. In this work we record and assign in detail the infrared (IR) spectrum of the benzylic amide [2]catenane, a complex molecular solid displaying crimped mechanical bonds like the links of a chain. In spite of the large size of the unit cell, we calculate all the vibrational modes of the catenane crystal using quantum first-principles calculations. The activity of each mode is also evaluated using the Born effective charges approach and a theoretical spectrum is constructed for comparison purposes. We find a remarkable agreement between the calculations and the experimental results without the need to apply any further empirical correction or fitting to the eigenfrequencies. A detailed description in terms of the usual internal coordinates is provided for over 1000 normal modes. This thorough analysis allows us to perform the complete assignment of the spectrum, revealing the nature of the most active modes responsible for the IR features. Finally, we compare the obtained results with those of Raman spectroscopy, studying the effects of the rule of mutual exclusion in vibrational spectroscopy according to the different levels of molecular symmetry embedded in this mechanically interlocked molecular compound.en
dc.description.versionversión final
dc.identifier.doi10.1039/c9cp03053k
dc.identifier.issn1463-9084
dc.identifier.urihttps://hdl.handle.net/20.500.14468/11616
dc.journal.titlePhysical Chemistry Chemical Physics
dc.journal.volume35
dc.language.isoen
dc.publisherRoyal Society of Chemistry
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.titleA comprehensive study of the molecular vibrations in solid-state benzylic amide [2]catenanees
dc.typeartículoes
dc.typejournal articleen
dspace.entity.typePublication
person.familyNameGavira Vallejo
person.givenNameJosé María
person.identifier.orcid0000-0002-6037-5731
relation.isAuthorOfPublicatione90dc241-289d-4e80-afd8-cde46576afe0
relation.isAuthorOfPublication.latestForDiscoverye90dc241-289d-4e80-afd8-cde46576afe0
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