Details
| Originalsprache | Englisch |
|---|---|
| Seiten (von - bis) | 237-241 |
| Seitenumfang | 5 |
| Fachzeitschrift | Hyperfine Interactions |
| Jahrgang | 226 |
| Ausgabenummer | 1-3 |
| Frühes Online-Datum | 3 Dez. 2013 |
| Publikationsstatus | Veröffentlicht - 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.
ASJC Scopus Sachgebiete
- Physik und Astronomie (insg.)
- Atom- und Molekularphysik sowie Optik
- Physik und Astronomie (insg.)
- Kern- und Hochenergiephysik
- Physik und Astronomie (insg.)
- Physik der kondensierten Materie
- Chemie (insg.)
- Physikalische und Theoretische Chemie
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in: Hyperfine Interactions, Jahrgang 226, Nr. 1-3, 04.2014, S. 237-241.
Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › 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 -