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

¹H NMR: Interpreting Distorted and Overlapping Signals

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 slanted or...

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Related Experiment Video

Updated: Jun 13, 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

Analytic Nonadiabatic Derivative Couplings Using Noncollinear Spin-Flip TDDFT.

Yu Jing1, Wenxian Qin1, Cheng Fan1

  • 1New Cornerstone Science Laboratory, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China.

Journal of Chemical Theory and Computation
|June 11, 2026
PubMed
Summary
This summary is machine-generated.

This study introduces analytic nonadiabatic derivative couplings (NADCs) within a noncollinear spin-flip time-dependent density functional theory (SF-TDDFT) framework, enabling efficient molecular dynamics simulations for photochemical processes.

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Area of Science:

  • Computational Chemistry
  • Theoretical Chemistry
  • Quantum Chemistry

Background:

  • Nonadiabatic molecular dynamics is crucial for studying photochemical reactions.
  • Accurately calculating energies, forces, and nonadiabatic derivative couplings (NADCs) for multiple potential-energy surfaces is a key challenge.

Purpose of the Study:

  • To formulate and implement analytic NADCs within the noncollinear spin-flip time-dependent density functional theory (SF-TDDFT) framework.
  • To assess the accuracy and stability of the developed analytic NADCs.
  • To demonstrate the applicability of the method for nonadiabatic molecular dynamics simulations.

Main Methods:

  • Development of analytic NADCs based on the multicollinear noncollinear SF-TDDFT approach.
  • Accuracy validation through finite-difference comparisons and Berry phase analysis near conical intersections.
  • Application to nonadiabatic molecular dynamics simulations of azomethane and ethylene.

Main Results:

  • Analytic NADCs were successfully formulated within the noncollinear SF-TDDFT framework.
  • The accuracy of the analytic NADCs was confirmed by comparison with finite-difference results and Berry phase analysis.
  • Simulations showed stable and reasonable behavior of the analytic derivative couplings for azomethane and ethylene.

Conclusions:

  • The developed analytic NADCs are accurate and stable for nonadiabatic molecular dynamics.
  • The computational cost is comparable to existing SF-TDDFT methods, making it suitable for moderately large systems.
  • This advancement facilitates more efficient and accurate investigations of photochemical reaction mechanisms.