DFT study on structure, electronic properties, and reactivity of cis-isomers of [(NC5H4-S)2Fe(CO)2]

Three cis-isomers of [(NC5H4-S)2Fe(CO)2], models for the active site of [Fe] hydrogenase, have been examined by computational method at DFT B3LYP/6–311+G(d,p) level. The computed geometric parameters are remarkably close to experimental values. DFT global chemical reactivity descriptors (chemical hardness, total energy, electronic chemical potential, and electrophilicity) are calculated for the isomers and used to predict their relative stability and reactivity. The chemical reactivity indices are found to be related to the bond angle defined by the cis carbonyls and the iron center.