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Collect. Czech. Chem. Commun. 2003, 68, 89-104
https://doi.org/10.1135/cccc20030089

The Character of Low-Lying Excited States of Mixed-Ligand Metal Carbonyls. TD-DFT and CASSCF/CASPT2 Study of [W(CO)4L] (L = ethylenediamine, N,N'-dialkyl-1,4-diazabutadiene) and [W(CO)5L] (L = pyridine, 4-cyanopyridine)

Stanislav Záliša,*, Antonín Vlček, Jr.a,b and Chantal Danielc

a J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, Dolejškova 3, CZ-182 23 Prague, Czech Republic
b Department of Chemistry, Queen Mary, University of London, Mile End Road, London E1 4NS, United Kingdom
c Laboratoire de Chimie Quantique, UMR 7551 CNRS/Université Louis Pasteur, Institut Le Bel, 4 Rue Blaise Pascal, F-67 000 Strasbourg, France

Crossref Cited-by Linking

  • Makedonas Christodoulos, Mitsopoulou Christiana A.: W(CO)4(diimine) Structure Revised – Correlating Structure to π* Back‐Bonding. Eur J Inorg Chem 2007, 2007, 110. <https://doi.org/10.1002/ejic.200600670>
  • Makedonas Christodoulos, Veroni Irene, Mitsopoulou Christiana A.: Pentacarbonyl[2‐(2′‐pyridyl)quinoxaline‐κN4]tungsten: A Combined Study of Its Conformational and Electronic Structure Based on Experimental and DFT‐TDDFT Data. Eur J Inorg Chem 2007, 2007, 120. <https://doi.org/10.1002/ejic.200600677>
  • Vlček Antonín, Záliš Stanislav: Modeling of charge-transfer transitions and excited states in d6 transition metal complexes by DFT techniques. Coordination Chemistry Reviews 2007, 251, 258. <https://doi.org/10.1016/j.ccr.2006.05.021>
  • Zakrzewski Janusz, Delaire Jacques A., Daniel Chantal, Cote-Bruand Isabelle: W(CO)5-pyridine π-acceptor complexes: theoretical calculations and a laser photolysis study. New J. Chem. 2004, 28, 1514. <https://doi.org/10.1039/B408617A>
  • Záliš Stanislav, Farrell Ian R., Vlček Antonín: The Involvement of Metal-to-CO Charge Transfer and Ligand-Field Excited States in the Spectroscopy and Photochemistry of Mixed-Ligand Metal Carbonyls. A Theoretical and Spectroscopic Study of [W(CO)4(1,2-Ethylenediamine)] and [W(CO)4(N,N‘-Bis-alkyl-1,4-diazabutadiene)]. J. Am. Chem. Soc. 2003, 125, 4580. <https://doi.org/10.1021/ja021022j>