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1 article(s) from Coroaba, Adina

Theoretical study on β-cyclodextrin inclusion complexes with propiconazole and protonated propiconazole

Adrian Fifere,
Narcisa Marangoci,
Stelian Maier,
Adina Coroaba,
Dan Maftei and
Mariana Pinteala

Beilstein J. Org. Chem. 2012, 8, 2191–2201, doi:10.3762/bjoc.8.247

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Graphical Abstract

Figure 1: Schematic representation of the β-cyclodextrin (a) and propiconazole (b) molecules.

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Figure 2: PM3 optimized molecular geometries of the β-CD/PP inclusion compounds involved in the assessment of...

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Figure 3: Molecular coordinates used to describe the relative position between the β-CD and guest molecules.

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Figure 4: Evolution of the stabilization energy during the movement along the z axis in the case of (a) A and...

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Figure 5: PM3 optimized molecular geometry of the β-CD/PP inclusion compounds in (a) A configuration and in (...

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Figure 6: AM1 optimized molecular geometry of the β-CD/PP inclusion compounds, for both (a) A and (b) B confi...

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Figure 7: Variation of the stabilization energy during the movement along the z axis, in the case of (a) A an...

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Figure 8: PM3 optimized molecular geometry of β-CD/PPH⁺ inclusion compounds in the (a) A and (b) B configurat...

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Figure 9: AM1 optimized molecular geometry of the inclusion compounds β-CD/PPH⁺ in the (a) A and (b) B config...

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Figure 10: MM+ optimized molecular geometry of the (a) β-CD/PP and (b) β-CD/PPH⁺ inclusion complexes, in both ...

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Published 17 Dec 2012

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