The Electronic Structure of (Diiminopyridine)cobalt(I) Complexes

DFT calculations show that square‐planar LCoIR complexes of a diiminopyridine ligand are best regarded as containing low‐spin CoII antiferromagnetically coupled to a ligand radical anion. The lowest triplet state, corresponding to a 3d z 2⇄π* excitation, is calculated to be only a few kcal/mol above...

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Bibliographic Details
Published in:European journal of inorganic chemistry 2004-03, Vol.2004 (6), p.1204-1211
Main Authors: Knijnenburg, Quinten, Hetterscheid, Dennis, Kooistra, T. Martijn, Budzelaar, Peter H. M.
Format: Article
Language:English
Subjects:
Charge transfer
Cobalt
Density functional calculations
NMR spectroscopy
Radicals
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Summary:DFT calculations show that square‐planar LCoIR complexes of a diiminopyridine ligand are best regarded as containing low‐spin CoII antiferromagnetically coupled to a ligand radical anion. The lowest triplet state, corresponding to a 3d z 2⇄π* excitation, is calculated to be only a few kcal/mol above the ground state, and is thermally accessible. The anomalous 1H NMR chemical shifts of the LCoR complexes are suggested to be due to thermal population of the triplet state at room temperature. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2004)
ISSN:1434-1948
1099-0682
DOI:10.1002/ejic.200300569