The recnt advances in X-ray determination of electron distribution in transition metal complexes are summarized in connection with possible applications of the technique to studies on mechanisms of chemical reactions.
The effects of the ligand field symmetry on the d electron distribution were already observed in crystals of CoAl
2O
4, γ-Fe
2SiO
4 and FeS
2 with the X-ray diffraction method. Using the aspherical scattering factors (ASF) of electrons in 3d
yz, 3d
xy, 3d
z2and 3d
x2-y2orbitals, the spin-states of transition metals in KMnF
3and KCoF
3crystals were determined equivocally. The wave functions for 3d electrons of the Cu atom in Jahn-Teller distorted KCuF
3 crystals wese determined with ASF in a good approximation.
These successes imply that the X-ray analysis with ASF can be effectively applied to the studies on chemical reactions, such as oxidation-reduction reactions where changes of the spin states are essential and catalytic reactions of transition metals where the spatial relations of the a electron lobes are important, and so on.
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