Details
| Original language | English |
|---|---|
| Pages (from-to) | 237-241 |
| Number of pages | 5 |
| Journal | Hyperfine Interactions |
| Volume | 226 |
| Issue number | 1-3 |
| Early online date | 3 Dec 2013 |
| Publication status | Published - Apr 2014 |
Abstract
Mononuclear iron complexes in which the iron(III) ion is coordinated by a pentadentate Schiff base ligand L5 with two phenolate, two imino and one amino group can exhibit a spin crossover. In this contribution experimental results are presented for complexes with cyanate and thiocyanate as co-ligands. Furthermore, theoretical results of quantum chemical calculations of energies and entropies for the low-spin and high-spin state are shown and compared with Mössbauer results. We also demonstrate how the ligand field of the monodentate co-ligand influences the spin crossover energies and entropies in [FeIIIL5NCY] complexes.
Keywords
- DFT calculations, Schiff base ligand, Spin crossover
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Atomic and Molecular Physics, and Optics
- Physics and Astronomy(all)
- Nuclear and High Energy Physics
- Physics and Astronomy(all)
- Condensed Matter Physics
- Chemistry(all)
- Physical and Theoretical Chemistry
Cite this
- Standard
- Harvard
- Apa
- Vancouver
- BibTeX
- RIS
In: Hyperfine Interactions, Vol. 226, No. 1-3, 04.2014, p. 237-241.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Effect of pseudohalides in pentadentate-iron(III) complexes studied by DFT and Mössbauer spectroscopy
AU - Krüger, C.
AU - Homenya, P.
AU - Heyer, L.
AU - Saadat, R.
AU - Dreyer, B.
AU - Unruh, D.
AU - Meyer, T.
AU - Klingelhoefer, G.
AU - Rissing, L.
AU - Sindelar, R.
AU - Ichiyanagi, Y.
AU - Renz, F.
AU - Wolff, Morris
PY - 2014/4
Y1 - 2014/4
N2 - Mononuclear iron complexes in which the iron(III) ion is coordinated by a pentadentate Schiff base ligand L5 with two phenolate, two imino and one amino group can exhibit a spin crossover. In this contribution experimental results are presented for complexes with cyanate and thiocyanate as co-ligands. Furthermore, theoretical results of quantum chemical calculations of energies and entropies for the low-spin and high-spin state are shown and compared with Mössbauer results. We also demonstrate how the ligand field of the monodentate co-ligand influences the spin crossover energies and entropies in [FeIIIL5NCY] complexes.
AB - Mononuclear iron complexes in which the iron(III) ion is coordinated by a pentadentate Schiff base ligand L5 with two phenolate, two imino and one amino group can exhibit a spin crossover. In this contribution experimental results are presented for complexes with cyanate and thiocyanate as co-ligands. Furthermore, theoretical results of quantum chemical calculations of energies and entropies for the low-spin and high-spin state are shown and compared with Mössbauer results. We also demonstrate how the ligand field of the monodentate co-ligand influences the spin crossover energies and entropies in [FeIIIL5NCY] complexes.
KW - DFT calculations
KW - Schiff base ligand
KW - Spin crossover
UR - http://www.scopus.com/inward/record.url?scp=84901201887&partnerID=8YFLogxK
U2 - 10.1007/s10751-013-0941-3
DO - 10.1007/s10751-013-0941-3
M3 - Article
AN - SCOPUS:84901201887
VL - 226
SP - 237
EP - 241
JO - Hyperfine Interactions
JF - Hyperfine Interactions
SN - 0304-3843
IS - 1-3
ER -