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At room temperature, the chair conformer of cyclohexane undergoes rapid ring flipping between two equivalent chair conformers at a rate of approximately 105 times per second. These two chair conformers are in equilibrium. The rapid ring flipping results in the interconversion of the axial proton to an equatorial proton and an equatorial to the axial proton. Such interconversions are too rapid and cannot be detected on the NMR timescale. Hence, the NMR spectrometer cannot distinguish between the...
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The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...
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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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Area of Science:

  • Solid-state chemistry
  • Computational spectroscopy
  • Vibrational dynamics

Background:

  • Chloromethanes (CCl4, CHCl3, CH2Cl2) are important industrial chemicals.
  • Understanding their structural dynamics is crucial for various applications.
  • Previous studies often lacked detailed vibrational mode assignments.

Purpose of the Study:

  • To investigate the structural dynamics of chloromethanes using computational spectroscopy.
  • To compare experimental inelastic neutron scattering (INS) data with simulated spectra.
  • To confidently assign vibrational features in chloromethane spectra.

Main Methods:

  • Periodic Density Functional Theory (DFT) calculations were employed.
  • Inelastic Neutron Scattering (INS) experiments were performed.
  • Simulated INS spectra were compared with experimental data.

Main Results:

  • Excellent agreement was achieved between experimental and calculated INS spectra.
  • Vibrational features, including molecular, lattice, and combination modes, were confidently assigned.
  • An overtone sequence for CHCl3 was fully described, and the CCl4 ν3 mode splitting was analyzed.

Conclusions:

  • Computational spectroscopy provides a reliable method for studying chloromethane structural dynamics.
  • The study successfully assigned complex vibrational modes, enhancing the understanding of these compounds.
  • The findings contribute to resolving controversies regarding spectral features in CCl4.