The Plausible Superexchange Pathway Inside the Magnetic Molecule Tripyridinium Bis[tetrachloroferrate(III)] Chloride via Study of DOS and MOs

The plausible pathway for magnetic superexchange coupling inside the magnetic molecule [py.H] 3 [FeCl 4 ] 2 Cl is investigated. The Faraday rotation seen previously in this molecule provides a guideline for investigation of superexchange pathway inside the molecule. Our method is based on the study of electronic density of states and investigation of compliance of DOS’s peaks with the Faraday frequencies to specify the dominant molecular orbitals related to effective parts of the molecule during charge transfer. The molecule is considered as composed of two effective parts. The electronic DOS for each part is depicted and the energies corresponding to Faraday frequencies are determined. Amount of coincidence of transition energies between molecular orbitals of the simulated effective parts of the molecule with the peaks in FR curve are provided. Finally, the quantitative indicator of electron transition mode is calculated to determine type of transition mode and the dominant contributing MOs into the electronic super-exchange process.