Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Concept Videos

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...
Spin–Spin Coupling: One-Bond Coupling01:17

Spin–Spin Coupling: One-Bond Coupling

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,...
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: Three-Bond Coupling (Vicinal Coupling)01:22

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

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...
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.
NMR Spectroscopy: Spin–Spin Coupling01:08

NMR Spectroscopy: Spin–Spin Coupling

The spin state of an NMR-active nucleus can have a slight effect on its immediate electronic environment. This effect propagates through the intervening bonds and affects the electronic environments of NMR-active nuclei up to three bonds away; occasionally, even farther. This phenomenon is called spin–spin coupling or J-coupling. Coupling interactions are mutual and result in small changes in the absorption frequencies of both nuclei involved. While nuclei of the same element are involved in...

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

Rotational observation of kinetically hindered neutral radical pairs.

Nature communications·2026
Same author

The Structures Obtained from the Oxidation of 3-Amino-1<i>H</i>-indazole in Basic Conditions According to Hünig and Pozharskii.

The Journal of organic chemistry·2026
Same author

Electrodeficient Diborane (4) Converted into an Extraordinary Proton Sponge.

The journal of physical chemistry. A·2026
Same author

Rotational spectrum and theoretical calculations of pyrazole⋯CO2 complex: Tetrel and hydrogen bond interactions.

The Journal of chemical physics·2026
Same author

A Computational Study of the NMR Chemical Shifts of Polynitropyrazoles.

Magnetic resonance in chemistry : MRC·2025
Same author

Nucleophilicity of diatomic Lewis bases MA in hydrogen-bonded complexes MA⋯HX: influence of the group and row of M in the periodic table.

Physical chemistry chemical physics : PCCP·2025

Related Experiment Video

Updated: Jul 3, 2026

From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
06:44

From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding

Published on: March 24, 2018

Spin-spin coupling across intermolecular F-Cl...N halogen bonds.

Janet E Del Bene1, Ibon Alkorta, José Elguero

  • 1Department of Chemistry, Youngstown State University, Youngstown, Ohio 44555, USA. jedelbene@ysu.edu

The Journal of Physical Chemistry. A
|August 6, 2008
PubMed
Summary

Spin-spin coupling constants across halogen bonds were calculated using ab initio EOM-CCSD methods. These values, including 1J(F-Cl), 1XJ(Cl-N), and 2XJ(F-N), show predictable trends with bond distances and may be experimentally verifiable.

More Related Videos

Spin Saturation Transfer Difference NMR (SSTD NMR): A New Tool to Obtain Kinetic Parameters of Chemical Exchange Processes
11:44

Spin Saturation Transfer Difference NMR (SSTD NMR): A New Tool to Obtain Kinetic Parameters of Chemical Exchange Processes

Published on: November 12, 2016

Spatial Separation of Molecular Conformers and Clusters
10:37

Spatial Separation of Molecular Conformers and Clusters

Published on: January 9, 2014

Related Experiment Videos

Last Updated: Jul 3, 2026

From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
06:44

From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding

Published on: March 24, 2018

Spin Saturation Transfer Difference NMR (SSTD NMR): A New Tool to Obtain Kinetic Parameters of Chemical Exchange Processes
11:44

Spin Saturation Transfer Difference NMR (SSTD NMR): A New Tool to Obtain Kinetic Parameters of Chemical Exchange Processes

Published on: November 12, 2016

Spatial Separation of Molecular Conformers and Clusters
10:37

Spatial Separation of Molecular Conformers and Clusters

Published on: January 9, 2014

Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Spectroscopy

Background:

  • Halogen bonds (F-Cl...N) are increasingly recognized non-covalent interactions.
  • Spin-spin coupling constants (SSCCs) provide insights into electronic structure and bonding.
  • Previous studies have explored SSCCs in hydrogen-bonded systems.

Purpose of the Study:

  • To calculate and analyze one- and two-bond spin-spin coupling constants across F-Cl...N halogen bonds.
  • To investigate the relationship between SSCCs and geometric parameters in halogen-bonded complexes.
  • To assess the potential for experimental measurement of these SSCCs.

Main Methods:

  • Ab initio Equation-of-Motion Coupled-Cluster Singles and Doubles (EOM-CCSD) calculations for SSCCs.
  • Second-order Møller-Plesset perturbation theory (MP2) with augmented correlation-consistent polarized valence triple zeta (aug-cc-pVTZ) basis set for structure optimization.
  • Systematic study of complexes involving F-Cl as a Lewis acid and various nitrogen-containing Lewis bases.

Main Results:

  • The absolute value of 2XJ(F-N) increases as the F-N distance decreases, mirroring behavior in hydrogen bonds.
  • 1XJ(Cl-N) also tends to increase in absolute value with decreasing F-N distance.
  • 1J(F-Cl) is consistently positive, decreases with increasing F-Cl distance upon complexation, and is sensitive to nitrogen base hybridization.

Conclusions:

  • Spin-spin coupling constants across F-Cl...N halogen bonds exhibit clear trends related to bond distances.
  • The calculated SSCCs show sensitivity to the electronic environment and geometry of the halogen-bonded complexes.
  • These findings suggest that SSCCs are promising experimental probes for studying halogen bonding.