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 Constant: Overview01:08

Spin–Spin Coupling Constant: Overview

975
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...
975
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
¹H NMR: Interpreting Distorted and Overlapping Signals01:02

¹H NMR: Interpreting Distorted and Overlapping Signals

1.1K
Spin systems where the difference in chemical shifts of the coupled nuclei is greater than ten times J are called first-order spin systems. These nuclei are weakly coupled, and their chemical shifts and coupling constant can generally be estimated from the well-separated signals in the spectrum.
As Δν decreases and the signals move closer, the doublets appear increasingly distorted. The intensities of the inner lines increase at the cost of those of the outer lines as the signals are...
1.1K
Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

32.7K
sp3d and sp3d 2 Hybridization
32.7K
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
Molecular Orbital Theory I02:35

Molecular Orbital Theory I

32.4K
Overview of Molecular Orbital Theory
32.4K

You might also read

Related Articles

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

Sort by
Same author

One-Pot, One-Step Mn-bis(imino)pyridine Complexes through Sonochemistry.

Inorganic chemistry·2026
Same author

Effectiveness of a multidisciplinary "crisis checklist" on nursing performance during intraoperative cardiac arrest: A simulation-based study.

Scientific reports·2026
Same author

Spin-orbit-resolved strong-field ionization from real-time relativistic dynamics.

The Journal of chemical physics·2026
Same author

Time-Dependent Relativistic Two-Component Equation-of-Motion Coupled Cluster for Open-Shell Systems: TD-EA/IP-EOMCC.

The journal of physical chemistry. A·2026
Same author

NDUFA4 Deletion Upregulates VDAC1 to Promote Mitochondrial Damage, Endoplasmic Reticulum Expansion, and Neuronal Apoptosis.

Human mutation·2026
Same author

Unlocking Random Poly(ether-ester-carbonate) Polyols with Ultralow Molecular Weight.

ACS macro letters·2026

Related Experiment Video

Updated: Aug 8, 2025

Experimental Methods for Spin- and Angle-Resolved Photoemission Spectroscopy Combined with Polarization-Variable Laser
09:00

Experimental Methods for Spin- and Angle-Resolved Photoemission Spectroscopy Combined with Polarization-Variable Laser

Published on: June 28, 2018

10.0K

State Interaction Linear Response Time-Dependent Density Functional Theory with Perturbative Spin-Orbit Coupling:

Can Liao1, Joseph M Kasper2, Andrew J Jenkins1

  • 1Department of Chemistry, University of Washington, Seattle, Washington98195, United States.

JACS Au
|March 6, 2023
PubMed
Summary

We developed a new perturbative spin-orbit coupling (SOC) method within time-dependent density functional theory (TDDFT-SO). This robust method accurately predicts spectra for large chemical systems, including UV-Vis spectra of gold clusters.

More Related Videos

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.3K
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

Related Experiment Videos

Last Updated: Aug 8, 2025

Experimental Methods for Spin- and Angle-Resolved Photoemission Spectroscopy Combined with Polarization-Variable Laser
09:00

Experimental Methods for Spin- and Angle-Resolved Photoemission Spectroscopy Combined with Polarization-Variable Laser

Published on: June 28, 2018

10.0K
Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.3K
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

Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Photochemistry

Background:

  • Spin-orbit coupling (SOC) is crucial in photochemistry.
  • Accurate relativistic methods are needed for heavy elements.

Purpose of the Study:

  • Develop a perturbative SOC method for TDDFT.
  • Enable accurate calculations for large chemical systems.

Main Methods:

  • Linear response TDDFT with a full state interaction scheme.
  • Incorporation of scalar relativity via Douglas-Kroll-Hess Hamiltonian.
  • Validation against variational SOC methods.

Main Results:

  • TDDFT-SO accurately computes spectra for atoms, diatomics, and transition metal complexes.
  • UV-Vis spectrum of Au25(SR)18- matches experimental data.
  • Demonstrated robustness for large-scale systems.

Conclusions:

  • Perturbative TDDFT-SO offers a reliable approach for SOC calculations.
  • The method is accurate and capable for complex chemical systems.
  • An open-source package (PyTDDFT-SO) is released for Gaussian 16.