Spin Crossover [Fe(qsal)2]X (X = Cl, SCN, CF3SO3) Complexes: EPR and DFT Study

The compounds [Fe(qsal) 2 ]X (X = Cl, SCN, CF 3 SO 3 ) were synthesized and investigated by electron paramagnetic resonance (EPR). The dependence of the Fe(III) spin state on the type of counterion X and on the temperature was established. On the basis of the density functional calculations, the geo...

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Bibliographic Details
Published in:Applied magnetic resonance 2011-02, Vol.40 (1), p.1-10
Main Authors: Ivanova, T. A., Ovchinnikov, I. V., Garipov, R. R., Ivanova, G. I.
Format: Article
Language:English
Subjects:
Approximation
Atoms and Molecules in Strong Fields
Chloride
Electron paramagnetic resonance
Energy
Laser Matter Interaction
Ligands
Mathematical analysis
Optimization
Organic Chemistry
Physical Chemistry
Physics
Physics and Astronomy
Solid State Physics
Spectroscopy/Spectrometry
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Summary:The compounds [Fe(qsal) 2 ]X (X = Cl, SCN, CF 3 SO 3 ) were synthesized and investigated by electron paramagnetic resonance (EPR). The dependence of the Fe(III) spin state on the type of counterion X and on the temperature was established. On the basis of the density functional calculations, the geometrical parameters of compounds in high- and low-spin states were optimized and the difference in their internal energies was calculated. A correlation between the experimental EPR data and the theoretically calculated energy difference between the high-spin and the low-spin states of the compounds with different anions was obtained.
ISSN:0937-9347
1613-7507
DOI:10.1007/s00723-010-0168-2