Computational chemistry
Intramolecular vibrations relax a molecular magnet
Open access · cc by · source: Europe PMC
CASSCF plus lattice dynamics on [(tpaPh)Fe]− show acoustic phonons are silent; intramolecular modes modulate D far more than rotations.
Key findings
The complex is an S = 2 ion with D = −27.5 cm−1. Acoustic phonons do not drive relaxation in dilute crystals; intramolecular Fe–N motions modulate anisotropy orders of magnitude more than rotations, though the lowest-frequency modes mix internal and external character.
Methodology
Authors computed CASSCF anisotropy and phonon-modulated D tensors for the mononuclear SMM [(tpaPh)Fe]− and decomposed spin-phonon coupling into internal vibrations versus rigid rotations.
Limitations
Full Brillouin-zone integration for a quantitative lifetime is deferred, and the design rules are demonstrated on one Fe(II) SMM, not a library of lanthanide magnets.
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