Journal
MONATSHEFTE FUR CHEMIE
Volume 134, Issue 2, Pages 295-306Publisher
SPRINGER-VERLAG WIEN
DOI: 10.1007/s00706-002-0522-7
Keywords
density functional calculations; magnetic properties; Mossbauer spectroscopy; spin crossover
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Iron (II) complexes with substituted tris(pyrazolyl) ligands, which exhibit a thermally driven transition from a low-spin state at low temperatures to a high-spin state at elevated temperatures, have been studied by Mossbauer spectroscopy and magnetic susceptibility measurements. From the observed spectra the molar high-spin fraction and the transition temperature have been extracted. All substituents, except for bromine, lead to a decrease of the transition temperature. Density functional calculations have been carried out to compare the experimentally observed shifts of the transition temperature with those derived from theory.
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