Modeling Transition Metal Complexes in the Framework of the Spin-Crossover Phenomenon: A DFT Perspective
Latevi Max Lawson DakuAffiliation:
Departement de chimie physique, Universite de Geneve, Quai E. Ansermet 30, CH-1211 Geneve 4, Switzerland.
AbstractUsing 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.
Density functional theory, spin crossover, transition metal complexes.
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