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Related Concept Videos

Spin–Spin Coupling: One-Bond Coupling01:17

Spin–Spin Coupling: One-Bond Coupling

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Coupling interactions are strongest between NMR-active nuclei bonded to each other, where spin information can be transmitted directly through the pair of bonding electrons. While nuclei polarize their electrons to the opposite spins, the bonding electron pair has opposite spins. Configurations with antiparallel nuclear spins are expected to be lower in energy. When coupling makes antiparallel states more favorable, J is considered to have a positive value. The one-bond coupling constant, 1J,...
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Spin–Spin Coupling: Three-Bond Coupling (Vicinal Coupling)01:22

Spin–Spin Coupling: Three-Bond Coupling (Vicinal Coupling)

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Vicinal or three-bond coupling is commonly observed between protons attached to adjacent carbons. Here, nuclear spin information is primarily transferred via electron spin interactions between adjacent C‑H bond orbitals. This generally favors the antiparallel arrangement of spins, so 3J values are usually positive.
The extent of coupling depends on the C‑C bond length, the two H‑C‑C angles, any electron-withdrawing substituents, and the dihedral angle between the involved orbitals. The...
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Spin–Spin Coupling Constant: Overview01:08

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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...
1.6K
IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration01:16

IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration

3.3K
A covalently bonded heteronuclear diatomic molecule can be modeled as two vibrating masses connected by a spring. The vibrational frequency of the bond can be expressed using an equation derived from Hooke's law, which describes how the force applied to stretch or compress a spring is proportional to the displacement of the spring. In this case, the atoms behave like masses, and the bond acts like a spring.
According to Hooke's law, the vibrational frequency is directly proportional to...
3.3K
Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)01:20

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

1.9K
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...
1.9K
¹H NMR: Long-Range Coupling01:27

¹H NMR: Long-Range Coupling

2.8K
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...
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Updated: Mar 5, 2026

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

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Performance of wave function and density functional methods for water hydrogen bond spin-spin coupling constants.

J M García de la Vega1, S Omar2, J San Fabián2

  • 1Departamento de Química Física Aplicada, Facultad de Ciencias, Universidad Autónoma de Madrid, 28049, Madrid, Spain. garcia.delavega@uam.es.

Journal of Molecular Modeling
|March 26, 2017
PubMed
Summary

Spin-spin coupling constants in water were calculated using various methods. Hydrogen bond effects on these couplings were found to be additive, improving prediction accuracy.

Keywords:
DFTHydrogen bondNMRSpin–spin coupling constants

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Spectroscopy

Background:

  • Spin-spin coupling constants (SSCCs) are crucial for understanding molecular structure and dynamics.
  • Water's hydrogen bonding network significantly influences its properties, including spectroscopic parameters.

Purpose of the Study:

  • To calculate and evaluate spin-spin coupling constants in water monomer and dimer using various computational methods.
  • To assess the performance of different wave function and density functional theory (DFT) methods for predicting SSCCs.
  • To investigate the additive effect of hydrogen bonds on intramolecular SSCCs in water clusters.

Main Methods:

  • Coupled cluster (CCSD), multi-configurational self-consistent field (MCSCF), and second-order approximate coupled-cluster singles and doubles (SOPPA) wave function methods.
  • Density functional theory (DFT) using functionals across Jacob's ladder and varying Hartree-Fock (HF) exchange percentages.
  • Application of additive approaches for MCSCF calculations.
  • Testing accurate functionals on a water tetramer model.

Main Results:

  • Wave function methods (CCSD, MCSCF, SOPPA) show good agreement, especially with additive MCSCF.
  • Functionals with high HF exchange accurately predict 1 J O H , 2 J H H , and 2h J O O.
  • Functionals with reduced HF exchange better predict 1h J O H.
  • Hydrogen bond effects on intramolecular couplings in water are additive for SOPPA(CCSD) and DFT methods.

Conclusions:

  • The choice of DFT functional significantly impacts the accuracy of predicted spin-spin coupling constants in water.
  • Hydrogen bonding effects on intramolecular SSCCs in water clusters are additive, providing a reliable framework for computational studies.
  • The study validates computational approaches for accurately characterizing the electronic structure and coupling parameters of water.