Structural Dynamics of Chloromethanes through Computational Spectroscopy: Combining INS and DFT

In this work, the structural dynamics of the chloromethanes CCl4, CHCl3 and CH2Cl2 were evaluated through a computational spectroscopy approach by comparing experimental inelastic neutron scattering (INS) spectra with the corresponding simulated spectra obtained from periodic DFT calculations. The o...

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Bibliographic Details
Published in:Molecules (Basel, Switzerland) Switzerland), 2022-11, Vol.27 (21), p.7661
Main Authors: Nolasco, Mariela M., Coimbra, Mariana Matos, Parker, Stewart F., Vaz, Pedro D., Ribeiro-Claro, Paulo J. A.
Format: Article
Language:English
Subjects:
Agreements
Carbon tetrachloride
Chloroform
Computer applications
Dichloromethane
Dynamic structural analysis
Fermi resonance
Inelastic scattering
lattice modes
Lattice vibration
Neutron scattering
periodic-DFT
Spectra
Spectroscopy
Spectrum analysis
Splitting
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Summary:In this work, the structural dynamics of the chloromethanes CCl4, CHCl3 and CH2Cl2 were evaluated through a computational spectroscopy approach by comparing experimental inelastic neutron scattering (INS) spectra with the corresponding simulated spectra obtained from periodic DFT calculations. The overall excellent agreement between experimental and calculated spectra allows a confident assignment of the vibrational features, including not only the molecular fundamental modes but also lattice and combination modes. In particular, an impressive overtone sequence for CHCl3 is fully described by the simulated INS spectrum. In the CCl4 spectrum, the splitting of the ν3 mode at ca. 765–790 cm−1 is discussed on the basis of the Fermi resonance vs. crystal splitting controversy.
ISSN:1420-3049
1420-3049
DOI:10.3390/molecules27217661