Quantum chemical study of the 1: 1 complex between ferrocene and zinc porphyrin, a building-block of charge-transfer molecular materials

The molecular and electronic structure of the 1:1 charge-transfer complex between ferrocene (Fc) and zinc porphyrin (ZnP) are investigated with the aid of dispersion-corrected density functional theory (DFT) calculations. Four stable configurations were obtained, two with the Fc molecule laying on the ZnP plane and the other two where Fc interacts with the porphyrin's perimeter. The dipole moment vectors of these Fc:ZnP complexes indicate that they are stabilized by the transfer of electronic charge density from Fc to ZnP or vice versa.