Assignment of the Raman Spectrum of Benzylic Amide [2]Catenane: Raman Microscopy Experiments and First-Principles Calculations
Entity
UAM. Departamento de Física Teórica de la Materia CondensadaPublisher
American Chemical SocietyDate
2018-07-17Citation
10.1021/acs.jpcc.8b04904
Journal of Physical Chemistry C 122.31 (2018): 18102-18109
ISSN
1932-7447 (print); 1932-7455 (online)DOI
10.1021/acs.jpcc.8b04904Editor's Version
https://doi.org/10.1021/acs.jpcc.8b04904Subjects
Calculations; Raman scattering; Amides; Architectural acoustics; Aromatic compounds; Density functional theory; Física; QuímicaNote
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 https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.8b04904Rights
© 2018 American Chemical SocietyAbstract
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
Files in this item
Google Scholar:Romero-Muñiz, Carlos
-
Paredes-Roibás, Denís
-
López, Concepción
-
Hernanz, Antonio
-
Gavira-Vallejo, José María
This item appears in the following Collection(s)
Related items
Showing items related by title, author, creator and subject.