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The Electronic Structure of (Diiminopyridine)cobalt( I ) Complexes
Author(s) -
Knijnenburg Quinten,
Hetterscheid Dennis,
Kooistra T. Martijn,
Budzelaar Peter H. M.
Publication year - 2004
Publication title -
european journal of inorganic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.667
H-Index - 136
eISSN - 1099-0682
pISSN - 1434-1948
DOI - 10.1002/ejic.200300569
Subject(s) - chemistry , cobalt , ligand (biochemistry) , spin states , ground state , planar , ion , crystallography , spin (aerodynamics) , excitation , population , computational chemistry , inorganic chemistry , atomic physics , organic chemistry , aerospace engineering , biochemistry , receptor , electrical engineering , demography , sociology , computer science , engineering , physics , computer graphics (images)
DFT calculations show that square‐planar LCo I R complexes of a diiminopyridine ligand are best regarded as containing low‐spin Co II 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 1 H 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)
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