Spin-crossover in an iron(III)-bispidine-alkylperoxide system

Jochen Bautz; Peter Comba; Lawrence Que

doi:10.1021/ic0602401

Spin-crossover in an iron(III)-bispidine-alkylperoxide system

Jochen Bautz, Peter Comba, Lawrence Que

Chemistry (Twin Cities)

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Abstract

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)(OO^tBu)(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.

Original language	English (US)
Pages (from-to)	7077-7082
Number of pages	6
Journal	Inorganic chemistry
Volume	45
Issue number	18
DOIs	https://doi.org/10.1021/ic0602401
State	Published - Sep 4 2006

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abstract = "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 [FeIII(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.",

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AB - 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 [FeIII(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.

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Spin-crossover in an iron(III)-bispidine-alkylperoxide system

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