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Published on: June 28, 2018
Determination and Recovery of Spin-States for a High-Spin and a Spin-Crossover Complex by Means of X-Ray Wavefunction
Johannes Bartusel1, Daniel Brüx1, Christoph Hennig2,3
1Institute of Inorganic Chemistry, RWTH Aachen University, Aachen, Germany.
Abstract:
In this study, we present the first experimental determination of the spin-states of a spin-crossover-active transition metal complex by using x-ray wavefunction refinement. Two complexes- and -were investigated using the method with wavefunctions in different spin-states. The correct spin-states can be identified by comparing different refinement indicators and resulting residual electron densities. The application of this method to spin-crossover complexes revealed that the spin-state can be partially recovered by the refinement method even when initially assumed incorrectly. This work demonstrates the potential for x-ray wavefunction refinement to be used in order to gain insight not only into the geometric but also into the electronic structure of transition metal complexes.
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