Modeling Transition Metal Complexes in the Framework of the Spin-Crossover Phenomenon: A DFT Perspective
Latevi Max Lawson Daku
Affiliation: Departement de chimie physique, Universite de Geneve, Quai E. Ansermet 30, CH-1211 Geneve 4, Switzerland.
Keywords: Density functional theory, spin crossover, transition metal complexes.
Using the study of the low-spin complex [Fe(bpy)3]2+ in the gas phase and in condensed phases as a guideline,
we examine different aspects of the application of DFT to the study of transition metal complexes in the framework of
spin crossover or related phenomena.
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