Activation of Ni isocyanide complex by initiator of polymerization reaction.
Ni -edge XANES spectra (top) and concentration profiles (bottom) extracted using PCA and applying physicochemical limitations only. Top: spectrum of initial (dashed-dotted line), final (dashed line), and two possible solutions for the intermediate (solid lines of different thicknesses). Bottom: percentages of initial (dashed-dotted lines), intermediate (solid lines), and final (dashed lines) states are presented. Solutions corresponding to the different values of PCA parameters are shown using lines of different thicknesses.
Theoretical Ni -edge XANES spectra of the intermediate corresponding to the starting model (solid lines) and models with varied C–Ni–N angle (parameter ) (dotted line) and Ni–N distance (parameter ) (dashed line). The structural model and varied parameters are shown in the insert. Ni and N atoms are marked. Other atoms are C. H atoms are omitted for simplicity.
Discrepancy between theoretical spectra and spectra extracted from pseudoexperimental XANES as a function of structural parameters and variables of PCA.
Polymerization reaction of MTO.
Experimental time-resolved Re -edge XANES spectra measured during polymerization reaction of MTO. A step in time between the spectra is 9 s. Insert: IE function, which was used to determine the number of observed spectral components.
Theoretical Re -edge XANES spectra for the models with three water molecules (solid line), two water molecules (dashed line), one water molecule (dotted line), and without water (dashed-dotted line).
Re -edge XANES spectra of initial (top) and intermediate (bottom) complexes. Experimental (solid line) and theoretical (dashed line) spectra are shown. Structural models are shown in the insert. Re and C atoms are marked, small spheres are H, and other atoms are O.
Concentration profiles and guide to eye lines for the initial (triangles), intermediate (squares), and final (circles) states during polymerization reaction of MDO.
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