A theoretical study on single-electron reduction of a thiolate-bridged diiron diazene complex

DFT calculations suggest that the reduction of 1+ to 2 is a metal-based process and the two complexes with donor-acceptor interaction between N2H2 and Fe centers have an antimagnetic coupling character. Such a reduction event decreased the acidity of NH bond and increased the basicity of N atoms of the diazene moiety.