Bautz Jochen, Comba Peter, Que Lawrence
Anorganisch-Chemisches Institut,Universität Heidelberg, Im Neuenheimer Feld 270, D-69120 Heidelberg, Germany.
Inorg Chem. 2006 Sep 4;45(18):7077-82. doi: 10.1021/ic0602401.
The iron(II) complex of a tetradentate bispidine ligand with two tertiary amines and two pyridine groups (L = dimethyl [3,7-dimethyl-9,9'-dihydroxy-2,4-di-(2-pyridyl)-3,7-diazabicyclo nonan-1,5-dicaboxylate]) is oxidized with tert-butyl hydroperoxide to the corresponding end-on tert-butylperoxo complex [Fe(III)(L)(OOtBu)(X)]n+ (X = solvent, anion). UV-vis, resonance Raman, and EPR spectroscopy, as a function of the solvent, show that this is a spin-crossover compound. The experimentally observed Raman vibrations for both low-spin and high-spin isomers are in good agreement with those computed by DFT.
