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

被引:4
|
作者
Romero-Muniz, Carlos [1 ]
Paredes-Roibas, Denis [2 ]
Lopez, Concepcion [3 ]
Hernanz, Antonio [2 ]
Maria Gavira-Vallejo, Jose [2 ]
机构
[1] Univ Autonoma Madrid, Dept Fis Teor Mat Condensada, E-28049 Madrid, Spain
[2] UNED, Fac Ciencias, Dept Ciencias & Tecn Fisicoquim, Paseo Senda Rey 9, E-28040 Madrid, Spain
[3] UNED, Fac Ciencias, Dept Quim Organ & Bioorgan, Paseo Senda Rey 9, E-28040 Madrid, Spain
来源
JOURNAL OF PHYSICAL CHEMISTRY C | 2018年 / 122卷 / 31期
关键词
VIBRATIONS; SCATTERING; FREQUENCY; ROTATION;
D O I
10.1021/acs.jpcc.8b04904
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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 eigen frequencies. 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.
引用
收藏
页码:18102 / 18109
页数:15
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