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arXiv · 1206.3036

DFT Calculations as a Tool to Analyse Quadrupole Splittings of Spin Crossover Fe(II) complexes

Juliusz Adam Wolny·Hauke Paulsen·Heiner Winkler·Alfred Xaver Trautwein·Jean-Pierre Tuchagues
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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.

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Juliusz Adam Wolny, Hauke Paulsen, Heiner Winkler, Alfred Xaver Trautwein, Jean-Pierre Tuchagues. 2012-06-14. DFT Calculations as a Tool to Analyse Quadrupole Splittings of Spin Crossover Fe(II) complexes. https://doi.org/10.1007/s10751-006-9314-5

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