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¹H NMR of Conformationally Flexible Molecules: Temporal Resolution00:52

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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 axial and equatorial protons in cyclohexane can be distinguished by performing a variable-temperature NMR experiment. In this process, except for one proton, the remaining eleven protons are replaced by deuterium. The deuterium substitution avoids the possible peak splitting caused by the spin-spin coupling between the adjacent protons. The remaining proton flips between the axial and equatorial positions.
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Using Conformational Sampling to Model Spectral and Structural Changes of Molecules at Elevated Pressures.

Felix Zeller1, Philipp Pracht2, Tim Neudecker1,3,4

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Summary
This summary is machine-generated.

We developed a new computational method to simulate how molecules change under high pressure. This approach models pressure-induced structural and spectroscopic changes, matching experimental data for dichloroethane and tetra(4-methoxyphenyl)ethylene.

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Area of Science:

  • Computational chemistry
  • Molecular modeling
  • Physical chemistry

Background:

  • Conformational sampling is a key technique in computational chemistry.
  • Understanding pressure-induced molecular changes is crucial for various scientific fields.
  • Existing methods may not adequately capture behavior under elevated pressures.

Purpose of the Study:

  • To present a novel method for conformational sampling of systems under elevated pressures.
  • To enable modeling of pressure-induced changes in molecular ensembles and structural parameters.
  • To provide a computational tool for investigating high-pressure molecular behavior.

Main Methods:

  • Extension of the molecular Hamiltonian with the PV (pressure times volume) term.
  • Utilizing solvent-accessible volume for pressure calculations.
  • Development and application of the standalone library libpvol for volume computation.
  • Integration within the CREST program for conformational sampling.

Main Results:

  • Successful implementation of a method for pressure-dependent conformational sampling.
  • Demonstrated good agreement between computational results and experimental data.
  • Provided explanations for observed pressure-induced structural and spectroscopic changes.
  • Analyzed the behavior of dichloroethane and tetra(4-methoxyphenyl)ethylene under pressure.

Conclusions:

  • The developed method accurately models pressure-induced molecular changes.
  • The PV term extension and libpvol library are effective for high-pressure simulations.
  • This approach offers valuable insights into molecular behavior under extreme conditions.