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Updated: Jun 18, 2026

Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
Published on: June 7, 2018
Novel Fe4 cluster topology from a new hexadentate chelate: magnetic analysis by experimental, DFT, and
Alexander Diodati1, ChristiAnna L Brantley1, Juan E Peralta2
1Department of Chemistry, University of Florida, Gainesville, Florida 32611, USA. christou@chem.ufl.edu.
Abstract:
The new potentially hexadentate chelate N,N'-bis(2-pyridylmethyl)-N,N'-bis(2-hydroxyethyl)-ethylenediamine (bphnH2) has been synthesized. It possesses a mixed diol/diamine/dipyridine nature and has proven the source of two new FeIII/oxo complexes with unprecedented structures. [Fe2O(bphnH)(bphnH2)][Ce(NO3)6] (1) and [Fe4O(bphn)2(NO3)4](NO3)2 (2) contain pentadentate and hexadentate chelates, respectively. A three-pronged approach comprising fits of experimental magnetic susceptibility data, DFT computations and use of a magnetostructural correlation has been applied to analyse the variable-temperature magnetic properties of 2, the reliability of obtained pairwise Jij exchange interactions, the occurrence and avoidance of overparameterization problems, and the quantitative determination of a very weak long-range interaction in a molecule also containing very strong and medium strength interactions.
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