Conspectus The great diversity and richness of transition metal chemistry, such as the
features of an open d-shell, opened a way to numerous areas of scientific research and …

Iron complexes are important spin crossover (SCO) systems with vital roles in oxidative
metabolism and promising technological potential. The SCO tendency depends on the free …

Our ability to understand and simulate the reactions catalyzed by iron depends strongly on
our ability to predict the relative energetics of spin states. In this work, we studied the …

Spin crossover (SCO) plays a major role in biochemistry, catalysis, materials, and emerging
technologies such as molecular electronics and sensors, and thus accurate prediction and …

By employing the subcomponent self‐assembly approach utilizing 5, 10, 15, 20‐tetrakis (4‐
aminophenyl) porphyrin or its zinc (II) complex, 1H‐4‐imidazolecarbaldehyde, and either …

Abstract Using 4‐(4′‐pyridyl) aniline as a simple organic building block in combination with
three different aldehyde components together with metal (II) salts gave three different Fe8Pt6 …

Subcomponent exchange transformed new high-spin FeII4L4 cage 1 into previously-
reported low-spin FeII4L4 cage 2: 2-formyl-6-methylpyridine was ejected in favor of the less …

The large paramagnetic shifts and short relaxation times resulting from the presence of a
paramagnetic centre complicate NMR data acquisition and interpretation in solution. As a …

Accurate predictions of spin-state ordering, reaction energetics, and barrier heights are
critical for the computational discovery of open-shell transition-metal (TM) catalysts …

Density functional theory (DFT) is employed to characterize in detail the mechanism for the
ring-opening polymerization (ROP) of ε-caprolactone catalyzed by iron alkoxide complexes …