The use of DFT and TD-DFT to study the photochemistry of metal complexes is becoming increasingly important among chemists. Computational methods provide unique information on the electronic nature of excited states and their atomic structure, integrating spectroscopy observations on transient species and excited state dynamics. In this contribution we present an overview on photochemically active transition metal complexes investigated by DFT. In particular, we discuss a representative range of systems studied up to now, which include CO- and NO-releasing inorganic and organometallic complexes, heme and heme-like complexes dissociating small diatomic molecules, photoactive anticancer Pt and Ru complexes, Ru polypyridyls and diphosphino Pt derivatives.
The Photochemistry of Transition Metal Complexes Using DFT
GARINO, Claudio;
2013-01-01
Abstract
The use of DFT and TD-DFT to study the photochemistry of metal complexes is becoming increasingly important among chemists. Computational methods provide unique information on the electronic nature of excited states and their atomic structure, integrating spectroscopy observations on transient species and excited state dynamics. In this contribution we present an overview on photochemically active transition metal complexes investigated by DFT. In particular, we discuss a representative range of systems studied up to now, which include CO- and NO-releasing inorganic and organometallic complexes, heme and heme-like complexes dissociating small diatomic molecules, photoactive anticancer Pt and Ru complexes, Ru polypyridyls and diphosphino Pt derivatives.File | Dimensione | Formato | |
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