Current Inorganic Chemistry

Yann Garcia  
Université Catholique de Louvain Institute of Condensed Matter and Nanosciences, Molecules, Solids and Reactivity (IMCN/MOST)
Louvain-la-Neuve
Belgium

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

Author(s): 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.

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.

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Article Details

VOLUME: 3
ISSUE: 3
Page: [242 - 259]
Pages: 18
DOI: 10.2174/1877944103666140110231029