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Related Concept Videos

Valence Bond Theory02:42

Valence Bond Theory

Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...
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...
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: 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: 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: 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...

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Related Experiment Video

Updated: Jun 29, 2026

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

A diabatization protocol that includes spin-orbit coupling.

Tao Zeng1

  • 1Department of Chemistry, Carleton University, Ottawa, Ontario K1S5B6, Canada.

The Journal of Chemical Physics
|April 17, 2017
PubMed
Summary
This summary is machine-generated.

A new diabatization protocol efficiently calculates spin-orbit couplings. This method reveals how molecular geometry influences these couplings in heavy pnictogen hydrides.

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Area of Science:

  • Computational chemistry
  • Theoretical chemistry

Background:

  • Spin-orbit coupling (SOC) is crucial for understanding electronic structures and dynamics, especially in systems with heavy atoms.
  • Accurate calculation of SOC requires sophisticated theoretical methods, often posing computational challenges.

Purpose of the Study:

  • To present a novel and efficient diabatization protocol for calculating spin-orbit couplings.
  • To demonstrate the protocol's robustness and applicability to chemically relevant systems.

Main Methods:

  • Combines the model space diabatization scheme with a mean-field treatment for spin-orbit coupling.
  • Applies the protocol to calculate diabatic spin-orbit matrix elements for PH3+, AsH3+, and SbH3+.

Main Results:

  • The protocol is highly efficient and user-friendly.
  • Successfully calculated diabatic spin-orbit matrix elements for the target molecules.
  • Captured the geometry dependence of spin-orbit couplings.

Conclusions:

  • The developed diabatization protocol is a robust and efficient tool for studying spin-orbit couplings.
  • Provides insights into the origin of geometry dependence in spin-orbit couplings through wave function analysis.