DFT study of the structural and redox properties of [Cp2Fe2S4]q complexes (q = 0, +2, +1 and −2)
Abstract
Geometry optimisation of [Cp2Fe2S4]q complexes (q
= 0, +2, +1 and −2) has been performed using DFT calculations with the B3LYP functional. The theoretical structures of the neutral (two isomers) and the dicationic complexes are in satisfactory agreement with the X-ray data. Structures are proposed for the monocationic and the dianionic species
observed in