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

Romero-Muñiz, Carlos, Paredes-Roibás, Denís, Hernanz, Antonio y Gavira-Vallejo, José María . (2019) A comprehensive study of the molecular vibrations in solid-state benzylic amide [2]catenane. Physical Chemistry Chemical Physics, 35 (2019)

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Título A comprehensive study of the molecular vibrations in solid-state benzylic amide [2]catenane
Autor(es) Romero-Muñiz, Carlos
Paredes-Roibás, Denís
Hernanz, Antonio
Gavira-Vallejo, José María
Materia(s) Física
Abstract The 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.
Editor(es) Royal Society of Chemistry
Fecha 2019
Formato application/pdf
Identificador bibliuned:DptoCTFQ-FCIE-Articulos-Jmgavira-0004
http://e-spacio.uned.es/fez/view/bibliuned:DptoCTFQ-FCIE-Articulos-Jmgavira-0004
DOI - identifier 10.1039/c9cp03053k
ISSN - identifier 1463-9084
Nombre de la revista Physical Chemistry Chemical Physics
Número de Volumen 35
Publicado en la Revista Physical Chemistry Chemical Physics, 35 (2019)
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 Physical Chemistry Chemical Physics, is available online at the publisher's website: Royal Society of Chemistry, https://doi.org/10.1039/c9cp03053k

 
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Creado: Fri, 02 Feb 2024, 22:40:55 CET