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Data to support A Survey of the Angular Distortion Landscape in the Coordination Geometries of High-Spin Iron(II) 2,6-Bis(pyrazolyl)pyridine Complexes.
Citation
Capel Berdiell, Izar and Michaels, Evridiki and Munro, Orde Q. and Halcrow, Malcolm A. (2024) Data to support A Survey of the Angular Distortion Landscape in the Coordination Geometries of High-Spin Iron(II) 2,6-Bis(pyrazolyl)pyridine Complexes. University of Leeds. [Dataset] https://doi.org/10.5518/1452
Dataset description
The computed energy profile of the angular Jahn-Teller distortion that is often shown by high-spin [Fe(bppR)2]2+ (bppR = a 4-substituted-2,6-di(pyrazolyl)pyridine) derivatives depends on the nature of the ligand substituents.
| Keywords: | iron; spin-crossover; crystal engineering; DFT calculations; ligand field theory | ||||||
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| Divisions: | Faculty of Engineering and Physical Sciences > School of Chemistry | ||||||
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| License: | Creative Commons Attribution 4.0 International (CC BY 4.0) | ||||||
| Date deposited: | 24 Jan 2024 15:03 | ||||||
| URI: | https://archive.researchdata.leeds.ac.uk/id/eprint/1226 | ||||||
Files
Documentation
compound naming and metadata [825kB]  |
compound naming and metadata [825kB] 
compound naming and metadata [825kB] Data
Elemental microanayses [2MB] |
NMR spectra and mass spectra [2MB] |
Single crystal X-ray diffraction [908kB] |
X-ray powder diffraction [139kB] |
Solid state magnetic susceptibility measurements [418kB] |
Solution magnetic susceptibility measurements [6MB] |
DFT calculations [769MB] |