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Current Inorganic Chemistry
ISSN (Print): 1877-9441
ISSN (Online): 1877-945X
VOLUME: 3
ISSUE: 3
DOI: 10.2174/1877944103666140110231029      Price:  $58









Modeling Transition Metal Complexes in the Framework of the Spin-Crossover Phenomenon: A DFT Perspective

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Author(s): Latevi Max Lawson Daku
Pages 242-259 (18)
Abstract:
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.
Keywords:
Density functional theory, spin crossover, transition metal complexes.
Affiliation:
Departement de chimie physique, Universite de Geneve, Quai E. Ansermet 30, CH-1211 Geneve 4, Switzerland.