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1 article(s) from Schenker, Sebastian

Synthesis and evaluation of new guanidine-thiourea organocatalyst for the nitro-Michael reaction: Theoretical studies on mechanism and enantioselectivity

Tatyana E. Shubina,
Matthias Freund,
Sebastian Schenker,
Timothy Clark and
Svetlana B. Tsogoeva

Beilstein J. Org. Chem. 2012, 8, 1485–1498, doi:10.3762/bjoc.8.168

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Scheme 1: Synthesis of guanidine-thiourea organocatalyst 7.

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Scheme 2: Henry reaction of 3-phenylpropionaldehyde (8) with nitromethane (9).

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Scheme 3: Michael addition of (12) and (14) to trans-β-nitrostyrene (11).

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Figure 1: Optimized geometries of four conformers of catalyst 7. Energies are in kcal·mol⁻¹, B3PW91/6–31G(d) ...

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Scheme 4: Energy profile for the first step of the reaction between catalyst 7 and malonate 14. Energies are ...

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Figure 2: Complexes (CatN1–CatN5) between catalyst 7 and nitrostyrene 11. Energies are in kcal·mol⁻¹, B3PW91/...

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Scheme 5: Two possible routes for ternary complex formation. Energies are in kcal·mol⁻¹, B3PW91/6–31G(d) (fir...

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Figure 3: Geometries of transition states for R and S products. Relative energies (with respect to Init10) ar...

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Figure 4: Geometries of transition states for R and S products. Relative energies (with respect to Init10) ar...

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Figure 5: B3PW91/6–31G(d) (first entry), DFT-PCM (second entry), MP2/6–31G(d)//B3PW91/6–31G(d) (third entry) ...

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Figure 6: Geometries of transition states for R and S products with 7-TABD catalyst. Relative energies (to In...

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Published 07 Sep 2012

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