Molecular Magnetism

Overview

Molecular magnetism investigates the magnetic behavior of discrete molecules arising from unpaired electron spins and magnetic exchange interactions. Molecular magnets exhibit fascinating properties including magnetic bistability, spin crossover, slow magnetic relaxation, and quantum tunneling of magnetization.

These systems have promising applications in quantum information processing, spintronics, molecular electronics, and high-density information storage.

Computational Studies

Computational chemistry plays a central role in understanding magnetic interactions at the atomic scale.

Theoretical calculations are routinely used to determine

• Spin-state energetics
• Magnetic exchange coupling constants
• Zero-field splitting parameters
• Magnetic anisotropy
• Spin density distributions
• Electronic structure of transition-metal complexes

Density Functional Theory, multireference wavefunction methods, broken-symmetry calculations, and relativistic approaches enable accurate prediction of experimentally observed magnetic properties and facilitate the design of new molecular magnets.