Theoretical study of electron density topologies and atomic populations in selected iron complexes

摘要: Ab initio Hartree-Fock multiconfigurational self-consistent-field and configuration-interaction calculations have been performed for the hexaaqua hexacyanide complexes of Fe(II) Fe(III). The electron density bonding is analyzed using a topological method, considering bond paths, critical points, Laplacian density, charges found by integration. Differences due to different ligands, oxidation steps, high low spin are discussed