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Computational study on the encapsulation of ethylparaben into β-cyclodextrin

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Abstract

Two models namely A and B were considered to investigate the inclusion process of ethylparaben into β-CD cavity by means PM3, HF/6-31G (d) and B3LYP/6-31G (d). The obtained results with PM3 method clearly indicate that the formed complexes are energetically favored with or without solvent; the B complex is found more favored than A complex. The calculated deformations energies show that the geometry of β-CD is deformed in the complexation process on the other hand the ethylparaben do not undergo deformation. Finally, From NBO analysis, the donor and acceptor interactions between ethylparaben and β-CD were analyzed and discussed.

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Acknowledgments

This study was supported by Algerian Ministry of Higher Education and Scientific Research and General Direction of Scientific Research as a part of projects CNEPRU (No. E01520100004) and PNR (8/u24/4814).

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Authors and Affiliations

  1. Laboratory of Computational Chemistry and Nanostructures, Department of Material Sciences, Faculty of Mathematical, Informatics and Material Sciences, University of 08 Mai 1945 Guelma, Guelma, Algeria

    Madi Fatiha, Largate Leila, Nouar Leila & Khatmi Djamel Eddine

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  1. Madi Fatiha
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  2. Largate Leila
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  3. Nouar Leila
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  4. Khatmi Djamel Eddine
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Correspondence to Madi Fatiha.

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Fatiha, M., Leila, L., Leila, N. et al. Computational study on the encapsulation of ethylparaben into β-cyclodextrin. J Incl Phenom Macrocycl Chem 76, 379–384 (2013). https://doi.org/10.1007/s10847-012-0209-6

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  • DOI: https://doi.org/10.1007/s10847-012-0209-6

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