Avoiding
Magnetochemical Overparametrization, Exemplified by One-Dimensional
Chains of Hexanuclear Iron(III) Pivalate Clusters
- Publication date
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Abstract
One-dimensional
chain coordination polymers based on hexanuclear iron(III) pivalate
building blocks and 1,4-dioxane (diox) or 4,4′-bipyridine (4,4′-bpy)
bridging ligands, [Fe<sub>6</sub>O<sub>2</sub>(O<sub>2</sub>CH<sub>2</sub>)(O<sub>2</sub>CCMe<sub>3</sub>)<sub>12</sub>(diox)]<sub><i>n</i></sub> (<b>1</b>) and [Fe<sub>6</sub>O<sub>2</sub>(O<sub>2</sub>CH<sub>2</sub>)(O<sub>2</sub>CCMe<sub>3</sub>)<sub>12</sub>(4,4′-bpy)]<sub><i>n</i></sub> (<b>2</b>), showcase the utility of the angular overlap model, implemented
in the program <i>wxJFinder</i>, in the predictive identification
of the relative role of intra- and intercluster coupling
