Published in Henry Rzepa's Blog

The iron complex shown below forms the basis for many catalysts.[cite]10.1002/anie.200502985[/cite] With iron, the catalytic behaviour very much depends on the spin-state of the molecule, which for the below can be either high (hextet) or medium (quartet) spin, with a possibility also of a low spin (doublet) state. Here I explore whether structural information in crystal structures can reflect such spin states.

References

Physical and Theoretical ChemistryGeneral Physics and Astronomy

Assessment of electronic structure methods for the determination of the ground spin states of Fe(ii), Fe(iii) and Fe(iv) complexes

Published in Physical Chemistry Chemical Physics
Authors Pragya Verma, Zoltan Varga, Johannes E. M. N. Klein, Christopher J. Cramer, Lawrence Que, Donald G. Truhlar

We studied spin states of Fe2+ ion, gaseous FeO, and 14 Fe(ii), Fe(iii) and Fe(iv) complexes using density functional theory.