Coordination Chemistry Reviews 361 (2018) 74–97 Contents lists available at ScienceDirect Coordination Chemistry Reviews journal homepage: www.elsevier.com/locate/ccr Review Quantitative wave function analysis for excited states of transition metal complexes a a a b b a,⇑ Sebastian Mai , Felix Plasser , Johann Dorn , Maria Fumanal , Chantal Daniel , Leticia González Institute of Theoretical Chemistry, Faculty of Chemistry, University of Vienna, Währinger Str. 17, 1090 Vienna, Austria Laboratoire de Chimie Quantique, Institut de Chimie Strasbourg, UMR-7177 CNRS/Université de Strasbourg, 1 Rue Blaise Pascal BP 296/R8, Strasbourg, 67008 France ar ti c l e i nf o ab stra ct Article history: The character of an electronically excited state is one of the most important descriptors employed to dis- Received 27 November 2017 cuss the photophysics and photochemistry of transition metal complexes. In transition metal complexes, Accepted 23 January 2018 the interaction between the metal and the different ligands gives rise to a rich variety of excited states, Available online 12 February 2018 including metal-centered, intra-ligand, metal-to-ligand charge transfer, ligand-to-metal charge transfer, and ligand-to-ligand charge transfer states. Most often, these excited states are identiﬁed by considering Keywords: the most important wave function excitation coefﬁcients and inspecting visually the involved
Coordination Chemistry Reviews – Elsevier
Published: Apr 15, 2018
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