title: The photochemistry of transition metal complexes using density functional theory.
abstract: The use of density functional theory (DFT) and time-dependent DFT (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, haem and haem-like complexes dissociating small diatomic molecules, photoactive anti-cancer Pt and Ru complexes, Ru polypyridyls and diphosphino Pt derivatives.
authors.affiliation: Department of Chemistry and NIS Centre of Excellence, University of Turin, via P. Giuria 7, 10125 Turin, Italy.
authors.forename: Claudio
authors.initials: C
authors.lastname: Garino
authors.forename: Luca
authors.initials: L
authors.lastname: Salassa
mesh_terms: D001665:Binding Sites / Q000528:radiation effects; D003198:Computer Simulation; D008027:Light; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation / Q000528:radiation effects; D010777:Photochemistry / Q000379:methods*; D028561:Transition Elements / Q000737:chemistry* / Q000528:radiation effects*
chemical_list: D028561:Transition Elements
keywords: density functional theory; photochemistry; time-dependent density functional theory; transition metal complexes