Spin-phonon couplings in transition metal complexes with slow magnetic relaxation.

ABSTRACT: Spin-phonon coupling plays an important role in single-molecule magnets and molecular qubits. However, there have been few detailed studies of its nature. Here, we show for the first time distinct couplings of g phonons of Co^II(acac)₂(H₂O)₂ (acac = acetylacetonate) and its deuterated analogs with zero-field-split, excited magnetic/spin levels (Kramers doublet (KD)) of the S = 3/2 electronic ground state. The couplings are observed as avoided crossings in magnetic-field-dependent Raman spectra with coupling constants of 1-2 cm^-1. Far-IR spectra reveal the magnetic-dipole-allowed, inter-KD transition, shifting to higher energy with increasing field. Density functional theory calculations are used to rationalize energies and symmetries of

SUBMITTER: Moseley DH 

PROVIDER: S-EPMC6030095 | biostudies-literature | 2018 Jul

REPOSITORIES: biostudies-literature