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Related Concept Videos

Proton (¹H) NMR: Chemical Shift01:07

Proton (¹H) NMR: Chemical Shift

3.8K
Organic molecules primarily contain carbon and hydrogen atoms. While all the hydrogen isotopes are NMR-active, protium or hydrogen-1 is the most abundant. It has a significant energy separation between its nuclear spin states due to its large gyromagnetic ratio. As per Boltzmann's distribution, an increase in the energy separation implies a greater excess population of nuclei available for excitation, resulting in a strong NMR absorption signal.
Absorption signals of all the protium nuclei...
3.8K
¹H NMR of Labile Protons: Deuterium (²H) Substitution00:48

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

1.0K
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.
1.0K
¹³C NMR: Distortionless Enhancement by Polarization Transfer (DEPT)01:20

¹³C NMR: Distortionless Enhancement by Polarization Transfer (DEPT)

1.3K
When proton-coupled carbon-13 spectra are simplified by a broadband proton decoupling technique, structural information about the coupled protons is lost. Distortionless enhancement by polarization transfer (DEPT) is a technique that provides information on the number of hydrogens attached to each carbon in a molecule. While the DEPT experiment utilizes complex pulse sequences, the pulse delay and flip angle are specifically manipulated. The resulting signals have different phases depending on...
1.3K
¹H NMR: Complex Splitting01:13

¹H NMR: Complex Splitting

1.7K
A proton M that is coupled to a proton X results in doublet signals for M. However, NMR-active nuclei can be simultaneously coupled to more than one nonequivalent nucleus. When M is coupled to a second proton A, such as in styrene oxide, each peak in the doublet is split into another doublet.
Splitting diagrams or splitting tree diagrams are routinely used to depict such complex couplings. While drawing splitting diagrams, the splitting with the larger coupling constant is usually applied...
1.7K
¹H NMR of Labile Protons: Temporal Resolution01:10

¹H NMR of Labile Protons: Temporal Resolution

1.4K
Protons bonded to heteroatoms such as nitrogen and oxygen exhibit a range of chemical shift values. This is due to the varying degree of hydrogen bonding between the proton and the heteroatom in other molecules. The extent of hydrogen bonding affects the electron density around the proton, thereby giving different chemical shift values for the protons in the proton NMR spectrum.
The –OH proton in alcohols typically appears in the range of δ 2 to 5 ppm but can vary depending on the...
1.4K
π Electron Effects on Chemical Shift: Overview01:27

π Electron Effects on Chemical Shift: Overview

1.5K
An applied magnetic field causes loosely bound π-electrons in organic molecules to circulate, producing a local or induced diamagnetic field over a large spatial volume. As the molecules tumble in solution, the field generated by π-electrons in spherical substituents results in a zero net field. However, the net field generated by π-electrons in non-spherical substituents is not zero. The effect of this induced field depends on the orientation of the molecule with respect to B0,...
1.5K

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Updated: May 3, 2026

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
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Explicit proton transfer in classical molecular dynamics simulations.

Maarten G Wolf1, Gerrit Groenhof

  • 1Computational Biomolecular Chemistry, Max Planck Institute for Biophysical Chemistry, Am Faßberg 11, Göttingen D-37077, Germany.

Journal of Computational Chemistry
|February 6, 2014
PubMed
Summary
This summary is machine-generated.

We developed Hydrogen Dynamics (HYDYN), a new method for simulating proton transfer in molecular dynamics. HYDYN accurately models excess proton behavior in water efficiently and is easily adaptable to various force fields.

Keywords:
MCexcess protonforce fieldmolecular dynamicsproton transferλ-dynamics

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Area of Science:

  • Computational Chemistry
  • Molecular Dynamics Simulations
  • Physical Chemistry

Background:

  • Simulating proton transfer in water is crucial for understanding chemical reactions.
  • Existing methods often face limitations in accuracy, efficiency, or parameterization.

Purpose of the Study:

  • To introduce Hydrogen Dynamics (HYDYN), a novel method for explicit proton transfer in molecular dynamics.
  • To enable accurate simulation of excess proton behavior in aqueous systems.

Main Methods:

  • Developed HYDYN for classical force field molecular dynamics simulations.
  • Simulations performed at thermodynamic equilibrium.
  • Focused on explicit proton transfer modeling.

Main Results:

  • HYDYN accurately reproduces characteristic properties of excess protons in water.
  • Observed the special pair dance and fluctuations between Eigen and Zundel complexes.
  • Captured water reorientation beyond the first solvation layer.

Conclusions:

  • HYDYN offers computational efficiency and microscopic reversibility.
  • The method is easily parameterizable for diverse force fields.
  • Presents an advantageous approach for simulating proton transfer dynamics.