Exploring the geometric, magnetic and electronic properties of Hofmann MOFs for drug delivery.

The geometric, magnetic, and electronic properties and the drug capturing abilities of Hofmann-type metal organic frameworks (MOFs) were examined using theoretical calculations. The detailed theoretical calculations predicted that the Hofmann sheet can have two different conformations, planar and twisted. The Ni-Co sheet was the most stable among the systems studied, whereas the Ni-Fe sheet was the least stable. All of the sheets were magnetic spin semiconductors, having Dirac-like and dispersionless bands, which give rise to a major spatial separation between the charge carriers upon excitation. After treatment with bidentate ligands, such as pyrazine and bipyridine, these sheets produce a three dimensional cage-like structure, which is efficient for capturing small drug molecules, e.g., fluorouracil and niacin. This study shows that the magnetic metal atom and ligand structure have a significant effect on the drug capturing abilities of these systems. Therefore, these systems may be a tunable host system for drug delivery.