Figure 6.

Electrostatic contributions to spin-phonon coupling. (A) Schematic representation of vib1 and vib2. For the sake of clarity, we show only the two acac ligands where most parts of the normal modes are localized (acac1 and acac2 in Figure S1). (B) Magnitude of the spin-phonon coupling coefficients resolved by atomic site. (C) Variation of computed Loprop atomic charge on O₁ and O₂ as a function of the displacement along the normal coordinates for vib1 and vib2. (D) Magnitude of the first derivative of electric dipole resolved by atomic site. Module of the derivative for Dy has been set to zero (see the SI) to highlight the values’ variations in the organic scaffold.