A Theoretical Study of the [Fe2(μ - S2) (P(o - C6H4S)3)2]2− Electronic Spectrum

Abstract

ABSTRACT The absorption spectrum of the [Fe 2 ( μ- S 2 )(P( o- C 6 H 4 S) 3 ) 2 ] 2– complex was examined within the Intermediate Neglect of Differential Overlap model parametrized for spectroscopy using a methodology developed earlier for 2-Fe ferredoxins. We demonstrate here that the low energy UV-visible absorption spectrum of this complex can be interpreted as originating from sulfur-to-iron charge-transfer transitions. The results obtained favor the model of antiferromagnetically coupled d 5 – d 5 Fe atoms over other possibilities, for example the formation of a diamagnetic [Fe(d 6 )- S 2 0 -Fe(d 6 )] complex.