Electron Density Analysis and Chemical Reactions

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  • 電子密度解析と反応性
  • デンシ ミツド カイセキ ト ハンノウセイ

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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.<BR>The effects of the ligand field symmetry on the d electron distribution were already observed in crystals of CoAl2O4, γ-Fe2SiO4 and FeS2 with the X-ray diffraction method. Using the aspherical scattering factors (ASF) of electrons in 3dyz, 3dxy, 3dz2and 3dx2-y2orbitals, the spin-states of transition metals in KMnF3and KCoF3crystals were determined equivocally. The wave functions for 3d electrons of the Cu atom in Jahn-Teller distorted KCuF3 crystals wese determined with ASF in a good approximation.<BR>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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