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1 article(s) from Plavec, Janez

NMR studies of anion-induced conformational changes in diindolylureas and diindolylthioureas

Damjan Makuc,
Jennifer R. Hiscock,
Mark E. Light,
Philip A. Gale and
Janez Plavec

Beilstein J. Org. Chem. 2011, 7, 1205–1214, doi:10.3762/bjoc.7.140

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Graphical Abstract

Figure 1: Anion receptors 1–4 together with their atomic numbering scheme.

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Figure 2: ¹H NMR spectra of 1 in the absence of anions (a) and upon addition of one equivalent of the followi...

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Figure 3: Three representative conformational families of rotamers of 1. Notations refer to the orientations ...

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Figure 4: NOE enhancements of 1 in the absence of anions (a) and upon addition of one equivalent of acetate a...

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Figure 5: Surface plot of the relative potential energy of 1 as a function of the two constitutive [C6–C7–N7α...

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Figure 6: Freely optimized structure at the B3LYP/6-311+G(d,p) level of theory and side view showing deviatio...

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Figure 7: ¹H NMR chemical shift changes, Δδ = δ (in the presence of anions) – δ (in the absence of anions), i...

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Figure 8: Freely optimized structures at the B3LYP/6-311+G(d,p) level of theory and side view showing deviati...

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Figure 9: Conformational preferences and proposed binding mode for the 3·AcO⁻ 1:1 complex.

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Published 02 Sep 2011

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