Amel ZABOUB, Fatiha Madi, Rachid Merdes and Messaouda Mohamedi (2016) A combined DFT and experimental study of proline/β-cyclodextrin inclusion complex. Molecular Liquids , 216(2016), 716-723, ELSEVIER
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Abstract
The binding of the L-proline (Pro) amino acid with β-cyclodextrin (β-CD) was investigated theoretically by B3LYP/3-21G+ method and experimentally by UV–visible and FTIR techniques. Two modes of complexation were considered for studying such complex; in A complex the pyrrolidine ring of the guest was directed toward secondary hydroxyls of β-CD, while in B complex the pyrrolidine was directed toward primary one.
Energetic analysis indicates that the formed complexes are stable and both host and guest were deformed after complex-ation. Electronic properties given by TD-DFT calculation and NBO analysis clearly demonstrate that a charge transfer was occurring between Pro and β-CD molecules.
Energetic analysis indicates that the formed complexes are stable and both host and guest were deformed after complex-ation. Electronic properties given by TD-DFT calculation and NBO analysis clearly demonstrate that a charge transfer was occurring between Pro and β-CD molecules.
Information
| Item Type | Journal |
|---|---|
| Divisions |
» Faculty of Natural Sciences and Life |
| ePrint ID | 738 |
| Date Deposited | 2017-05-24 |
| Further Information | Google Scholar |
| URI | https://univ-soukahras.dz/en/publication/article/738 |
BibTex
@article{uniusa738,
title={A combined DFT and experimental study of proline/β-cyclodextrin inclusion complex},
author={Amel ZABOUB, Fatiha Madi, Rachid Merdes and Messaouda Mohamedi},
journal={Molecular Liquids}
year={2016},
volume={216},
number={2016},
pages={716-723},
publisher={ELSEVIER}
}
title={A combined DFT and experimental study of proline/β-cyclodextrin inclusion complex},
author={Amel ZABOUB, Fatiha Madi, Rachid Merdes and Messaouda Mohamedi},
journal={Molecular Liquids}
year={2016},
volume={216},
number={2016},
pages={716-723},
publisher={ELSEVIER}
}