Crystallizing Elusive Chromium Polycations

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Presentation transcript:

Crystallizing Elusive Chromium Polycations Wei Wang, Lauren B. Fullmer, Nuno A.G. Bandeira, Sara Goberna-Ferrón, Lev N. Zakharov, Carles Bo, Douglas A. Keszler, May Nyman Chem Volume 1, Issue 6, Pages 887-901 (December 2016) DOI: 10.1016/j.chempr.2016.11.006 Copyright © 2016 Elsevier Inc. Terms and Conditions

Chem 2016 1, 887-901DOI: (10.1016/j.chempr.2016.11.006) Copyright © 2016 Elsevier Inc. Terms and Conditions

Figure 1 Views of δ-Zn(CrAl)12 (A) Ball-and-stick representation with aqua and hydroxo ligands geometry optimized from simulation (blue, pink and teal spheres are Al/Cr sites; red spheres are O; and black spheres are H). (B) Polyhedral representation emphasizing three crystallographically and compositionally distinct sites: CrAl3 (blue, basal), CrAl2 (magenta, equatorial), and CrAl1 (teal, apical). (C) MEP mapped onto the electron density (0.02 a.u. isosurface) of hypothetical δ-ZnAl12. Red represents the least positive value (more nucleophilic), and blue is the most positive value. The black spheres in the polyhedral representation correspond to the more nucleophilic hydroxo ligands of the apical trimer in the MEP map. The yellow spheres correspond with the less nucleophilic hydroxo ligands associated with one magenta and two blue polyhedra. Chem 2016 1, 887-901DOI: (10.1016/j.chempr.2016.11.006) Copyright © 2016 Elsevier Inc. Terms and Conditions

Figure 2 Monitoring X-Ray Scattering Intensity and pH of Reaction Solutions (A) Reaction-solution pH and X-ray scattering intensity (at q = 0.1 Å−1; see Figure S6) as a function of Zn concentration. Asterisks denote the optimal Zn concentration from which Zn(CrAl)12 was obtained. (B) X-ray scattering intensity (at q = 0.1 Å−1; see Figure S8) of the solution (*) in (A) with aging. Chem 2016 1, 887-901DOI: (10.1016/j.chempr.2016.11.006) Copyright © 2016 Elsevier Inc. Terms and Conditions

Figure 3 Experimental and Simulated Scattering Data Simulated and experimental scattering curves of Zn(CrAl)12 reaction solution 4 (pH 3.0) after 1 day of aging (Table S19) and solution of dissolved crystals. Intensity [I(q)] is normalized for ease of comparison. Zn(CrAl)12 crystals were actively growing from the reaction solution. Chem 2016 1, 887-901DOI: (10.1016/j.chempr.2016.11.006) Copyright © 2016 Elsevier Inc. Terms and Conditions

Figure 4 X-Ray Scattering Analysis The scattering curves of the reaction solutions of Zn(CrAl)12 are compared with that of Keggin Al13, as well as those of Zn(CrAl)12 crystals redissolved in a fresh reaction solution. I0 intensities are scaled to match for ease of comparison. Chem 2016 1, 887-901DOI: (10.1016/j.chempr.2016.11.006) Copyright © 2016 Elsevier Inc. Terms and Conditions

Figure 5 ESI-MS Analysis (Top) Zn(CrAl)12 crystals. (Bottom) Reaction solution 4 (pH 3) after 1 day of aging (see Table S19). Chem 2016 1, 887-901DOI: (10.1016/j.chempr.2016.11.006) Copyright © 2016 Elsevier Inc. Terms and Conditions

Figure 6 ESI-MS of Heated Reaction Solutions (Left) full spectral range in which peaks are observed. (Right) zoomed into the region where clusters are observed in a solution of redissolved crystals. Chem 2016 1, 887-901DOI: (10.1016/j.chempr.2016.11.006) Copyright © 2016 Elsevier Inc. Terms and Conditions