Inorganic Chemistry
Inorganic Chemistry
5 years ago

Revisiting the Electronic Structure of FeS Monomers Using ab Initio Ligand Field Theory and the Angular Overlap Model

Revisiting the Electronic Structure of FeS Monomers Using ab Initio Ligand Field Theory and the Angular Overlap Model
Serena DeBeer, Vijay Gopal Chilkuri, Frank Neese
An in-depth analysis of the electronic structure of iron−sulfur (FeS) monomers was undertaken via sophisticated ab initio wavefunction-based methods, as well as using Ligand Field Theory (LFT) and the Angular Overlap Model (AOM). The effect that varying the dihedral angle (S−Fe−S−αC) has on the transition energies is analyzed and explained using AOM. Finally, a comparison of LFT parameters and band assignments of the monomers with experimental spectra is performed.

Publisher URL: http://dx.doi.org/10.1021/acs.inorgchem.7b01371

DOI: 10.1021/acs.inorgchem.7b01371

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