Avoiding magnetochemical overparametrization, exemplified by one-dimensional chains of hexanuclear iron(III) pivalate clusters

Svetlana G Baca; Tim Secker; Annabel Mikosch; Manfred Speldrich; Jan van Leusen; Arkady Ellern; Paul Kögerler

doi:10.1021/ic4003884

Avoiding magnetochemical overparametrization, exemplified by one-dimensional chains of hexanuclear iron(III) pivalate clusters

Inorg Chem. 2013 Apr 15;52(8):4154-6. doi: 10.1021/ic4003884. Epub 2013 Mar 27.

Authors

Svetlana G Baca¹, Tim Secker, Annabel Mikosch, Manfred Speldrich, Jan van Leusen, Arkady Ellern, Paul Kögerler

Affiliation

¹ Institute of Inorganic Chemistry, RWTH Aachen University, 52074 Aachen, Germany.

PMID: 23534822
DOI: 10.1021/ic4003884

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, [Fe6O2(O2CH2)(O2CCMe3)12(diox)]n (1) and [Fe6O2(O2CH2)(O2CCMe3)12(4,4'-bpy)]n (2), showcase the utility of the angular overlap model, implemented in the program wxJFinder, in the predictive identification of the relative role of intra- and intercluster coupling.