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

abstract

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 v3 mode at ca. 765-790 cm(-1) is discussed on the basis of the Fermi resonance vs. crystal splitting controversy.

keywords

FAR-INFRARED-SPECTRA; VIBRATIONAL-SPECTRA; NEUTRON-SCATTERING; RAMAN-SPECTRUM; PHASES; CCL4; ABSORPTION; CRYSTALS; LIGHT; BANDS

subject category

Biochemistry & Molecular Biology; Chemistry

authors

Nolasco, MM; Coimbra, MM; Parker, SF; Vaz, PD; Ribeiro-Claro, PJA

our authors

acknowledgements

This work was developed within the scope of the project CICECO-Aveiro Institute of Materials, UIDB/50011/2020, UIDP/50011/2020 & LA/P/0006/2020, financed by national funds through the Fundacao para a Ciencia e Tecnologia, FCT/MCTES (PIDDAC). The STFC Rutherford Appleton Laboratory is thanked for access to neutron beam facilities. CASTEP calculations were made possible due to the computing resources provided by STFC Scientific Computing Department's SCARF cluster.

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