55Mn NMR spectra of Mn12 single-molecule magnets: Single crystal versus aligned powder studies

X-ray structural, magnetization and 55Mn single crystal NMR investigations of Mn12O12 (CH2BrCOO)16(4H2O) · 4CH2Cl2 indicate that this highly symmetric (I4¯) lattice, devoid of hydrogen bonding of the Mn12-framework with the molecules of lattice hydration, might be an improved model for studying single-molecule magnetism. Single crystal NMR yield much enhanced NMR data as compared to magnetically oriented powders, enable determination of 55Mn hyperfine and quadrupole couplings, and show that the oriented powder samples do not represent an authentic crystal picture.

Graphical abstractZero field 55Mn NMR was performed on Mn12–BrAc as a single crystal and as an aligned powder. The spectrum from the single crystal shows a great increase in resolution and thus provides greater insight into the magnetic structure of these molecules.Figure optionsDownload full-size imageDownload as PowerPoint slide