5 article(s) from Poater, Albert
- Full Research Paper
- Published 30 Nov 2018
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Scheme 1: Catalysts studied by DFT calculations.
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Scheme 2: Precatalyst initiation in olefin metathesis (L = NHC ligand).
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Figure 1: Topographic steric maps (plane xy) of the NHC ligands of species I for the studied SIMes–Ru complex...
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Figure 2: Intermediate II for catalysts a) 1 and b) 5 (important bond lengths are given in Å).
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- Full Research Paper
- Published 28 Jan 2016
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Scheme 1: Synthesis of 1-4; only the isolated and characterized complexes are shown.
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Figure 1: Solid state structure of complexes 2a and 2b as retrieved from single crystal X-ray diffraction.
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Figure 2: Time/conversion plot for the polymerization of 5 by preinitiators 1–4 in the presence of HCl ([5]:[...
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Figure 3: 1H NMR spectrum in the low-field region of the active species for complexes 4 and M32.
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Scheme 2: Energetics of 2a and 2b protonation in kcal/mol.
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Figure 4: Reaction pathway of the transformation of 2b to HovII (energies in kcal/mol; main distances in Å).
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Figure 5: DTA-TGA measurements for polymerizations of DCPD with catalysts 1b and 2b; Reaction conditions: [ca...
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- Full Research Paper
- Published 22 Jan 2016
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Scheme 1: Equilibrium between the monoiridum complex bearing a C-bound anionic imidazolide and its correspond...
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Scheme 2: Experimental routes to the “equilibrium” between 3H-H and 3H-T.
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Figure 1: View of the molecular structure of a) 3H-H and b) 3H-T. Hydrogen atoms have been omitted for the sa...
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Figure 2: Steric maps for the NHC ligand of 3H-H, coordinated to iridium by a) carbene or b) nitrogen. The is...
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Scheme 3: Equilibrium between complexes 3–6, in the presence of CO, PMe3, and MeI.
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Figure 3: View of the molecular structure of a) 4H-H and b) 4H-T (main distances in Å).
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Figure 4: View of the molecular structure of 6. Hydrogen atoms have been omitted for the sake of clarity (mai...
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- Full Research Paper
- Published 29 Sep 2015
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Scheme 1: Mechanism of the olefin metathesis.
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Scheme 2: Possible side or bottom mechanism of the insertion of the olefin.
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Scheme 3: Ruthenium catalysts, bottom-bound (a) or side-bound (b and c).
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Scheme 4: Studied systems.
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Figure 1: a) Naked 14e species for system 9 (distance in Å). b) trans (T); c) cis(S) (C(S)); and d) cis(O) (C...
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Figure 2: Coordinated species for species a) 13a and b) 13b.
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Figure 3: Naked 14e species for system 14 with the O atom of the substrate coordinated to the Ru center (dist...
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Figure 4: System 9 with a Ru…F interaction in the cis and trans geometries, parts a and b, respectively (dist...
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Figure 5: Representative geometries of the metallacycles 7 and 15, parts a and b, respectively (distance in Å...
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Figure 6: Energy profiles for systems 1 and 14.
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Figure 7: Energy profiles for systems 7 and 16.
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Figure 8: Metallocycle and cyclopropane formation energy profile (energies in kcal/mol).
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- Full Research Paper
- Published 20 Mar 2013
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Figure 1: Stationary points located along the reaction path of the aromatic hydroxylation mechanism (some H a...
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Figure 2: Computed structures of the potential equilibrium between the peroxo and bis-μ-oxo intermediates (so...
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Figure 3: Computed structures for a potential alternative pathway f→g of the σ* mechanism (some H atoms omitt...
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Figure 4: Computed structures for a potential alternative pathway e→g of the σ* mechanism (some H atoms omitt...
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Figure 5: Computed structures for a potential alternative pathway j→i of the σ* mechanism (Gibbs energies in ...
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Figure 6: Computed structures for a potential alternative pathway b→g of the σ* mechanism (some H atoms omitt...
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Figure 7: Computed structures for a potential alternative pathway c→g of the σ* mechanism (some H atoms omitt...
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