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DFT calculations as a tool to analyse quadrupole splittings of spin crossover Fe(II) complexes |
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| Authors: | J A Wolny H Paulsen H Winkler A X Trautwein J-P Tuchagues |
| Institution: | 1. Institut für Physik, Universit?t zu Lübeck, 23538, Lübeck, Germany 2. Wydzia? Chemii, Uniwerystet Wroc?awski, 50-383, Wroc?aw, Poland 3. Laboratoire de Chimie de Coordination du CNRS, 31077, Toulouse, France |
| Abstract: | Density functional methods have been applied to calculate the quadrupole splitting of a series of iron(II) spin crossover complexes. Experimental and calculated values are in reasonable agreement. In one case spin–orbit coupling is necessary to explain the very small quadrupole splitting value of 0.77 mm/s at 293 K for a high-spin isomer. |
| Keywords: | DFT calculations iron complexes M?ssbauer spectroscopy spin crossover |
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