Fluorine shifts from sulfur to metal in difluorosulfane complexes of cyclopentadienyl iron carbonyl: incompatibility of sulfur–fluorine bonds with iron–iron bonds

Abstract

Density functional theory studies on Cp₂Fe₂(SF₂)_m(CO)_n(m= 1,n= 4, 3, 2;m= 2,n= 3, 2) show that none of the low-energy such structures have short enough Fe–Fe distances suggesting a direct iron–iron bond. Instead fluorine transfer from an SF₂group is observed.