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Related Concept Videos

Mass Spectrometry: Isotope Effect01:13

Mass Spectrometry: Isotope Effect

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Most elements exist in nature as a mixture of isotopes. The isotopes differ in weight due to their respective number of neutrons. The molecular weight of a molecule is different depending on the specific isotope of its elements involved. As a result, the mass spectrum of the molecule exhibits peaks from the same fragment at multiple positions. The positions of these mass signals depend on the mass differences between isotopes. Furthermore, the intensity of these signals is dependent on the...
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Common Ion Effect03:24

Common Ion Effect

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Compared with pure water, the solubility of an ionic compound is less in aqueous solutions containing a common ion (one also produced by dissolution of the ionic compound). This is an example of a phenomenon known as the common ion effect, which is a consequence of the law of mass action that may be explained using Le Châtelier’s principle. Consider the dissolution of silver iodide:
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Solvating Effects02:12

Solvating Effects

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An understanding of the solvating effect helps rationalize the relation between solvation and acidity of the compound. In addition, this also explains the relative stability of conjugate bases for compounds with different pKa values. This lesson details, in-depth, the principle of solvating effects. The strength of an acid and the stability of its corresponding conjugate base are determined using pKa values. This observed relationship is a consequence of solvation, which is the interaction...
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Chemical Shift: Internal References and Solvent Effects01:17

Chemical Shift: Internal References and Solvent Effects

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In an NMR sample, precise measurement of the absolute absorption frequencies of nuclei is difficult. A standard internal reference compound is added, and the frequency difference between the reference signal and sample signals is measured.
The internal reference compound generally used in NMR spectroscopy is tetramethylsilane (TMS). TMS is preferred because it is chemically inert, soluble in NMR solvents, and easily removable. Also, the highly shielded methyl protons in TMS yield an intense...
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¹H NMR of Labile Protons: Deuterium (²H) Substitution00:48

¹H NMR of Labile Protons: Deuterium (²H) Substitution

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This lesson illustrates the role of deuterium substitution in simplifying the NMR spectrum of compounds comprising labile protons. One method employed is the use of deuterium. Amongst the three isotopes of hydrogen, deuterium (2H) has a nucleus composed of one proton and one neutron. When the D2O solvent is added to a pure dry ethanol solution, its labile proton is substituted with deuterium.
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Chemical Ionization (CI) Mass Spectrometry01:21

Chemical Ionization (CI) Mass Spectrometry

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The molecular ion peak of a molecule in the mass spectrum provides vital information for molecular identification. However, conventional electron impact ionization can lead to the rapid dissociation of some molecular ions before they reach the detector. A milder ionization method is required to increase the lifetime of such ionized analyte molecules. Chemical ionization (CI) is a gas-phase protonation reaction useful for mass-analyzing analyte molecules that are easily protonated to yield the...
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Related Experiment Video

Updated: Apr 27, 2026

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
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Solvent effects on isotope effects: methyl cation as a model system.

Philippe B Wilson1, Paul J Weaver, Ian R Greig

  • 1Department of Chemistry, University of Bath , Bath BA2 7AY, United Kingdom.

The Journal of Physical Chemistry. B
|July 11, 2014
PubMed
Summary

Investigating the methyl cation

Area of Science:

  • Physical Chemistry
  • Computational Chemistry
  • Chemical Physics

Background:

  • The behavior of ions in solution is crucial for understanding chemical reactions.
  • Implicit solvation models are widely used to study ion behavior, but their accuracy depends on cavity definition.
  • The methyl cation (CH3+) is a fundamental chemical species with relevance in various chemical processes.

Purpose of the Study:

  • To investigate the isotopic sensitivity of the methyl cation's equilibrium in vacuum versus solution.
  • To compare two different cavity models (UFF and UA0) within the polarized continuum model for solvation.
  • To validate computational results with molecular dynamics simulations of explicitly solvated methyl cations.

Main Methods:

  • Utilized the polarized continuum model (PCM) with two distinct solute cavity definitions: United Atom force field (UFF) and United Atom (UA0).

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  • Performed quantum mechanical/molecular mechanical (QM/MM) molecular dynamics simulations.
  • Calculated equilibrium isotope effects (EIEs) for the methyl cation (CH3+/CD3+).

    • Main Results:

    • UFF and UA0 cavity models yielded EIEs that varied in opposite directions with changing dielectric constants.
    • Molecular dynamics simulations of explicitly solvated methyl cations showed EIEs consistent with the UFF model, but not UA0.
    • The observed discrepancies were attributed to differing atomic charge exposures to the dielectric continuum based on cavity shapes.

    Conclusions:

    • The choice of solute cavity definition in implicit solvation models significantly impacts calculated equilibrium isotope effects.
    • The UFF cavity model provided a better representation of the methyl cation's solvation environment compared to UA0.
    • Accurate modeling of ion-solvent interactions requires careful consideration of cavity shape and charge distribution.