Jove
Visualize
Contact Us

Related Concept Videos

Spin–Spin Coupling Constant: Overview01:08

Spin–Spin Coupling Constant: Overview

997
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...
997
Spin–Spin Coupling: One-Bond Coupling01:17

Spin–Spin Coupling: One-Bond Coupling

1.0K
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,...
1.0K
Spin–Spin Coupling: Three-Bond Coupling (Vicinal Coupling)01:22

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

1.1K
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...
1.1K
Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)01:20

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

1.1K
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...
1.1K
NMR Spectroscopy: Spin–Spin Coupling01:08

NMR Spectroscopy: Spin–Spin Coupling

1.6K
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...
1.6K
Electron Orbital Model01:18

Electron Orbital Model

68.5K
Orbitals are the areas outside of the atomic nucleus where electrons are most likely to reside. They are characterized by different energy levels, shapes, and three-dimensional orientations. The location of electrons is described most generally by a shell or principal energy level, then by a subshell within each shell, and finally, by individual orbitals found within the subshells.
The first shell is closest to the nucleus, and it has only one subshell with a single spherical orbital called the...
68.5K

You might also read

Related Articles

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

Sort by
Same author

Fermi-Resonance Raman Spectra of Acetonitrile in Water and Water-Acetonitrile Mixture Solutions Based on the Reference Interaction Site Model Self-Consistent Field Method Coupled with Constrained Spatial Electron Density Distribution and Vibrational Quasi-Degenerate Perturbation Theory.

The journal of physical chemistry. B·2026
Same author

First-principles computation of electronic circular dichroism spectra of solvated molecules using RISM-SCF-cSED.

The Journal of chemical physics·2026
Same author

Redox-Switchable Halogen Bonding in Haloanthracene Mediators Enables Efficient Electrocatalytic C-N Coupling.

Journal of the American Chemical Society·2026
Same author

A Restriction-Based Configuration Interaction Approach Based on LC-DFTB: An Efficient Method for Field-Induced Charge Transfer in Molecular Systems.

Journal of chemical theory and computation·2025
Same author

Hyper-Raman Spectra in Solution Based on the Reference Interaction Site Model Self-Consistent Field Method Coupled with the Constrained Spatial Electron Density Distribution and Vibrational Quasi-Degenerate Perturbation Theory.

The journal of physical chemistry letters·2025
Same author

Theory of frequency fluctuation of intramolecular vibration in solution phase: Application to C-N stretching mode of organic compounds.

The Journal of chemical physics·2025
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 Experiment Video

Updated: Aug 29, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
08:04

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

8.5K

Spin-Orbit Coupling Calculation Combined with the Reference Interaction Site Model Self-Consistent Field Explicitly

Kayo Suda1, Daisuke Yokogawa1

  • 1Graduate School of Arts and Sciences, The University of Tokyo, 3-8-1 Komaba, Meguro-ku, Tokyo 153-8902, Japan.

Journal of Chemical Theory and Computation
|September 7, 2022
PubMed
Summary

This study introduces a new computational method for calculating spin-orbit coupling (SOC) in solutions, crucial for understanding molecular decay processes and designing new organic molecules.

More Related Videos

Author Spotlight: Exploring Cellular Processes by Modeling Ligands in Cryo-EM Maps
09:30

Author Spotlight: Exploring Cellular Processes by Modeling Ligands in Cryo-EM Maps

Published on: July 19, 2024

1.5K
Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
13:56

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Published on: October 12, 2019

7.7K

Related Experiment Videos

Last Updated: Aug 29, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
08:04

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

8.5K
Author Spotlight: Exploring Cellular Processes by Modeling Ligands in Cryo-EM Maps
09:30

Author Spotlight: Exploring Cellular Processes by Modeling Ligands in Cryo-EM Maps

Published on: July 19, 2024

1.5K
Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
13:56

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Published on: October 12, 2019

7.7K

Area of Science:

  • Computational chemistry
  • Molecular physics
  • Organic chemistry

Background:

  • Understanding molecular decay is key for designing organic and functional materials.
  • Calculating spin-orbit coupling (SOC) is vital for studying these decay processes.
  • Existing methods for SOC calculations are limited in solution environments.

Purpose of the Study:

  • To develop and validate a novel computational approach for calculating SOC in solution.
  • To investigate the molecular decay processes of dimethylaminobenzonitrile in different solvents.
  • To provide atomistic insights into intersystem crossing mechanisms.

Main Methods:

  • Combined spin-orbit coupling (SOC) calculations with the reference interaction site model self-consistent field (RISM-SCF) method.
  • Explicitly included constrained spatial electron density distribution.
  • Analyzed the decay process of dimethylaminobenzonitrile in cyclohexane and acetonitrile.

Main Results:

  • Successfully computed SOC values for dimethylaminobenzonitrile in both cyclohexane and acetonitrile.
  • Demonstrated the capability to investigate molecular decay at an atomistic level in solution.
  • Natural transition orbital analysis and decomposed SOC values provided clear insights into intersystem crossing.

Conclusions:

  • The developed RISM-SCF-based SOC method is reliable for studying molecular decay in solution.
  • This approach offers a powerful tool for understanding and predicting the behavior of organic molecules.
  • The findings contribute to the rational design of advanced organic and functional materials.