A Simple Approach for Predicting the Spin State of Homoleptic Fe(II) Tris-diimine Complexes.

We propose a simple method for predicting the spin state of homoleptic complexes of the Fe(II) d6 ion with chelating diimine ligands. The approach is based on the analysis of a single metric parameter within a free (noncoordinated) ligand: the interatomic separation between the N-donor metal-binding sites. An extensive analysis of existing complexes allows the determination of critical N···N distances that dictate the regions of stability for the high-spin and low-spin complexes, as well as the intermediate range in which the magnetic bistability (spin crossover) can be observed. The prediction has been tested on several complexes that demonstrate the validity of our method.