Related Experiment Video
Updated: Aug 7, 2026

Spin Saturation Transfer Difference NMR (SSTD NMR): A New Tool to Obtain Kinetic Parameters of Chemical Exchange Processes
Published on: November 12, 2016
Theoretical study of the exchange coupling in a Ni12 single-molecule magnet
Diego Venegas-Yazigi1, Eliseo Ruiz, Joan Cano
1Departament de Química Inorgànica and Centre de Recerca en Química Teòrica, Universitat de Barcelona, Diagonal 647, 08028, Barcelona, Spain.
Abstract:
The exchange interactions in a Ni12 complex have been studied by using theoretical methods based on density functional theory. The calculated J values reproduce correctly the S = 12 ground state of this system found experimentally and indicate the presence of three different exchange interaction pathways, in agreement with previous inelastic neutron scattering experiments. The three interactions are ferromagnetic, one of them corresponding to a second-neighbor interaction through a syn-anti acetato ligand. A magnetostructural correlation was found for such coupling, confirming the ferromagnetic nature of such an interaction. Our results are in excellent agreement with two new fittings of the experimental magnetic susceptibility data. The spin density distribution of the Ni12 complex is also reported and discussed.
More Related Videos
10:57Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction
Published on: April 10, 2018
08:55Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
Published on: June 7, 2018
Related Concept Videos
NMR Spectroscopy: Spin–Spin Coupling
Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)
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 Coupling
¹H NMR: 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.
Spin–Spin Coupling: Three-Bond Coupling (Vicinal Coupling)
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...
Ferromagnetism