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Updated: Aug 22, 2025

Coulomb Explosion Imaging as a Tool to Distinguish Between Stereoisomers
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Structural Dynamics of Chloromethanes through Computational Spectroscopy: Combining INS and DFT

Mariela M Nolasco1, Mariana Matos Coimbra1, Stewart F Parker2

  • 1CICECO-Instituto de Materiais de Aveiro, Departamento de Química, Universidade de Aveiro, 3810-193 Aveiro, Portugal.

Molecules (Basel, Switzerland)
|November 11, 2022
PubMed
Summary

This study used computational spectroscopy to analyze chloromethane dynamics. Excellent agreement between experimental and simulated spectra confirmed vibrational assignments, including molecular, lattice, and combination modes.

Keywords:
Fermi resonancecarbon tetrachloridechloroformlattice modesperiodic-DFT

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