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

Romero-Muñiz, Carlos, Paredes-Roibás, Denís, López, Concepción, Hernanz, Antonio y Gavira-Vallejo, José María . (2018) Assignment of the Raman Spectrum of Benzylic Amide [2]Catenane: Raman Microscopy Experiments and First-Principles Calculations. The Journal of Physical Chemistry C 122 (2018)

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Título Assignment of the Raman Spectrum of Benzylic Amide [2]Catenane: Raman Microscopy Experiments and First-Principles Calculations
Autor(es) Romero-Muñiz, Carlos
Paredes-Roibás, Denís
López, Concepción
Hernanz, Antonio
Gavira-Vallejo, José María
Materia(s) Física
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.
Editor(es) American Chemical Society
Fecha 2018
Formato application/pdf
Identificador bibliuned:DptoCTFQ-FCIE-Articulos-Jmgavira-0002
http://e-spacio.uned.es/fez/view/bibliuned:DptoCTFQ-FCIE-Articulos-Jmgavira-0002
DOI - identifier 10.1021/acs.jpcc.8b04904
ISSN - identifier 1932-7455
Nombre de la revista The Journal of Physical Chemistry C
Número de Volumen 122
Publicado en la Revista The Journal of Physical Chemistry C 122 (2018)
Idioma eng
Versión de la publicación acceptedVersion
Tipo de recurso Article
Derechos de acceso y licencia http://creativecommons.org/licenses/by-nc-nd/4.0
info:eu-repo/semantics/openAccess
Tipo de acceso Acceso abierto
Notas adicionales The registered version of this article, first published in The Journal of Physical Chemistry C, is available online at the publisher's website: ACS, https://doi.org/10.1021/acs.jpcc.8b04904

 
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