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1 article(s) from Ramos, Ana I

Association of aescin with β- and γ-cyclodextrins studied by DFT calculations and spectroscopic methods

Ana I. Ramos,
Pedro D. Vaz,
Susana S. Braga and
Artur M. S. Silva

Beilstein J. Nanotechnol. 2017, 8, 348–357, doi:10.3762/bjnano.8.37

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Figure 1: Isomeric structures for (top line) aescin Ia (i) and aescin Ib (ii) and for (bottom line) isoaescin...

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Figure 2: Chemical shift variation for the H3 and H5 protons of β-CD and γ-CD while performing the continuous...

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Figure 3: Job plot for the aescin complexes with β-CD (orange triangles) and γ-CD (blue dots) in D₂O.

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Figure 4: Partial 2D ROESY spectrum of a water/methanol solution containing equimolar amounts of γ-CD and aes...

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Figure 5: Carbon (and corresponding proton) numbering of aescin.

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Figure 6: Optimised structures of the theoretical 2β-CD·aescin complex β1 (a) and complex β2 (b).

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Figure 7: Optimised geometries for three different hypothetical structures of γ-CD·aescin, deemed complex γ1 ...

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Figure 8: DFT [M06-2X/6-311G(d,p) with D3 dispersion and IEFPCM polarizable continuum solvent corrections] ca...

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Figure 9: Carbon (and corresponding proton) numbering of cyclodextrins, herein demonstrated for β-CD.

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Figure 10: Optimised geometry for β-CD (top) and γ-CD (bottom), viewed from above (left) and from the side (ri...

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Published 03 Feb 2017

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