Fig. 3: Structure determination of the reaction intermediate Co(acac)2.
From: X-ray studies bridge the molecular and macro length scales during the emergence of CoO assemblies
The structure is determined by means of theoretical XANES spectra calculated using the FEFF code61. The spectrum of Co(III) acetylacetonate (acac) is shown in a for comparison. Examined structures include b tetrahedral, c square-planar and d solvent-coordinated with water as a model solvent, since the precise coordination geometry of benzyl alcohol is unknown. The recovered spectra from the MCR-ALS analysis corresponding to Co(acac)3 and Co(acac)2 are shown as dotted lines for reference in parts a and b-d, respectively. Spectra are plotted together with the local density of states (DOS) for s, p and d states of cobalt and oxygen atoms. The energy scale is relative to the absorption edge E0. The position of the Fermi level is indicated for each structure as a vertical dashed line. No instrumental broadening was necessary for the energy resolution of FEFF calculations to be in good agreement with the experimental HERFD-XANES spectra (for details, see Supplementary Notes 4). e Structural models of the proposed reaction pathway. The atomic positions in square-planar and tetrahedral Co(acac)2 were taken from reference62 and the structure of Co(acac)3 was adopted from reference63.
