Multifrequency electron paramagnetic resonance and theoretical studies of a Mn(II) (S = 5/2) complex: The role of geometrical elements on the Zero Field Splitting parameters

The Zero Field Splitting (ZFS) parameters of the mononuclear Mn(II) (S = 5/2) compound [Mn(Ac4Ph)2], where HAc4Ph stands for 4-phenyl-2-acetylpyridine thiosemicarbazone, are determined by dual mode X-band and high field/high frequency electron paramagnetic resonance spectroscopy. Density functional theory (DFT) calculations reproduce both the sign and absolute value of the axial parameter D of the ZFS tensor, whose distribution is quantitatively correlated to distribution on geometrical elements of the complex.

Graphical abstractThe Zero Field Splitting parameters of the mononuclear Mn(II) (S = 5/2) compound [Mn(Ac4Ph)2], where HAc4Ph stands for 4-phenyl-2-acetylpyridine thiosemicarbazone, are determined by dual mode X-band and high field/high frequency electron paramagnetic resonance spectroscopy. The results are in agreement with density functional theory calculations.Figure optionsDownload full-size imageDownload as PowerPoint slide