Formation of an iron oxide bond in iron carboxylate complexes: a density functional theory study

Using the density functional theory, the electronic structure of [image omitted] (R=H, CH2CH3) complexes was determined and the binding energy calculated. For [image omitted] and [image omitted] the ligands are bound to the iron in bidentate coordination, whereas [image omitted] forms an iron oxide bond that might be the precursor in iron oxide nanoparticle synthesis. Large binding energies were found, with particular stability obtained for [image omitted] due to the formation of an iron oxide bond. The iron oxide bonds were clearly identified by computing the charge density isosurfaces of the relevant molecular orbitals. Using the molecular partition functions obtained from the ab-initio results, the stability of each system was determined as a function of temperature. In all cases, the systems are thermodynamically stable up to very high temperatures.