Regensburg 2022 – scientific programme

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MA: Fachverband Magnetismus

MA 26: Molecular Magnetism

MA 26.1: Talk

Wednesday, September 7, 2022, 15:00–15:15, H48

Density functional theory studies of a Fe(II) spin-crossover complex — •Gerald Kämmerer and Peter Kratzer — University Duisburg-Essen, Duisburg, Germany

We investigate the spin-state switching of a Fe(II) spin-crossover complex ([Fe(1−bpp−COOC₂H₅)₂](BF₄)₂CH₃CN) from a diamagnetic low-spin (S=0) to a paramagnetic high-spin (S=2) state in the framework of density functional theory (DFT). The calculations were carried out with FHI-Aims code using PBE and B3LYP functionals. Due to the switching, the bond length Fe-N increases by up to 20%. In addition, calculations for Raman spectra were done for both spin-states and compared to temperature-dependent Raman measurements. This allows us the analysis of a unique fingerprint of the molecular bondings as well as the assignment of specific Raman modes. The financial support by DFG within CRC 1242 (Project B 02) and computation time on the MagnitUDE supercomputer system are gratefully acknowledged.