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

Lawson Daku, Latevi Max

doi:10.2174/1877944103666140110231029

Scientific article

English

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

ContributorsLawson Daku, Latevi Max

Published inCurrent inorganic chemistry, vol. 3, no. 3, p. 242-259

Publication date2013

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 entities

Faculté des sciences / Section de chimie et biochimie / Département de chimie physique

Research groups

Groupe Hauser

Citation (ISO format)

LAWSON DAKU, Latevi Max. Modeling Transition Metal Complexes in the Framework of the Spin-Crossover Phenomenon: A DFT Perspective. In: Current inorganic chemistry, 2013, vol. 3, n° 3, p. 242–259. doi: 10.2174/1877944103666140110231029

Article (Published version)

Identifiers

PID : unige:73072
DOI : 10.2174/1877944103666140110231029

Journal ISSN1877-9441

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Creation04/06/2015 11:44:00

First validation04/06/2015 11:44:00

Update time14/03/2023 23:21:33

Status update14/03/2023 23:21:33

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

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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