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Related Concept Videos

¹H NMR: Complex Splitting01:13

¹H NMR: Complex Splitting

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 first.
Van der Waals Interactions01:24

Van der Waals Interactions

Atoms and molecules interact with each other through intermolecular forces. These electrostatic forces arise from attractive or repulsive interactions between particles with permanent, partial, or temporary charges. The intermolecular forces between neutral atoms and molecules are ion–dipole, dipole–dipole, and dispersion forces, collectively known as van der Waals forces.Polar molecules have a partial positive charge on one end and a partial negative charge on the other end of the molecule,...
Spin–Spin Coupling Constant: Overview01:08

Spin–Spin Coupling Constant: Overview

In bromoethane, the three methyl protons are coupled to the two methylene protons that are three bonds away. In accordance with the n+1 rule, the signal from the methyl protons is split into three peaks with 1:2:1 relative intensities. The methylene protons appear as a quartet, with the relative intensities of 1:3:3:1.
Qualitatively, any spin plus-half nucleus polarizes the spins of its electrons to the minus-half state. Consequently, the paired electron in the hydrogen–carbon bond must have a...
Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)01:20

Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)

Two NMR-active nuclei bonded to a central atom can be involved in geminal or two-bond coupling. Geminal coupling is commonly seen between diastereotopic protons in chiral molecules and unsymmetrical alkenes, among others.
The central atom need not be NMR-active because its electrons are affected by the electron polarization of the spin-active atoms. However, spin information is transmitted less effectively than in one-bond coupling, and 2J values are usually weaker than 1J values. The energy of...
¹H NMR: Long-Range Coupling01:27

¹H NMR: Long-Range Coupling

The coupling interactions of nuclei across four or more bonds are usually weak, with J values less than 1 Hz. While these are usually not observed in spectra, the presence of multiple bonds along the coupling pathway can result in observable long-range coupling.
In alkenes, spin information is communicated via σ–π overlap, as seen in allylic (four-bond) and homoallylic (five-bond) couplings. These coupling interactions are stronger when the σ bond is parallel to the alkene π orbitals.
MO Theory and Covalent Bonding02:40

MO Theory and Covalent Bonding

The molecular orbital theory describes the distribution of electrons in molecules in a manner similar to the distribution of electrons in atomic orbitals. The region of space in which a valence electron in a molecule is likely to be found is called a molecular orbital. Mathematically, the linear combination of atomic orbitals (LCAO) generates molecular orbitals. Combinations of in-phase atomic orbital wave functions result in regions with a high probability of electron density, while...

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Related Experiment Video

Updated: Jun 3, 2026

Measurement of Coherence Decay in GaMnAs Using Femtosecond Four-wave Mixing
15:58

Measurement of Coherence Decay in GaMnAs Using Femtosecond Four-wave Mixing

Published on: December 3, 2013

Pairwise additive model for the He-MgO(100) interaction.

Britta Johnson1, Robert J Hinde

  • 1Department of Chemistry, University of Tennessee, Knoxville, Tennessee 37996-1600, USA.

The Journal of Physical Chemistry. A
|April 9, 2011
PubMed
Summary
This summary is machine-generated.

We developed a model for helium (He) interacting with magnesium oxide (MgO). The model accurately predicts some adsorption states but overestimates surface corrugation compared to experiments.

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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

Area of Science:

  • Surface Science
  • Computational Chemistry
  • Materials Science

Background:

  • Understanding adsorbate-surface interactions is crucial for materials science.
  • Helium (He) adsorption on magnesium oxide (MgO) surfaces provides insights into van der Waals forces.

Purpose of the Study:

  • To develop a pairwise additive potential energy model for He interacting with a rigid MgO(100) surface.
  • To investigate the accuracy of the model in predicting selective adsorption states and surface corrugation.

Main Methods:

  • Utilized Slater-Krikwood approximation to determine attractive C(6) coefficients for He-Mg and He-O interactions.
  • Modeled repulsive short-range interactions using adjustable C(p)/r(p) parameters.
  • Compared model predictions with experimental data and density functional theory calculations.

Main Results:

  • The model successfully supports low-lying selective adsorption states when p=9, with energies matching experimental observations.
  • However, the model's lateral corrugation significantly exceeds experimental and computational findings for realistic parameters.

Conclusions:

  • The pairwise additive model captures essential features of He adsorption on MgO(100) but requires refinement for accurate corrugation prediction.
  • Further development is needed to reconcile model predictions with experimental and theoretical corrugation data.