A combined DFT and experimental study of proline/β-cyclodextrin inclusion complex
| Autor: | Rachid Merdes, Fatiha Madi, Amal Zaboub, Leila Nouar, Messaouda Mohamedi |
|---|---|
| Rok vydání: | 2016 |
| Předmět: |
chemistry.chemical_classification
Cyclodextrin 010405 organic chemistry Stereochemistry 010402 general chemistry Condensed Matter Physics Ring (chemistry) 01 natural sciences Atomic and Molecular Physics and Optics Pyrrolidine 0104 chemical sciences Electronic Optical and Magnetic Materials Amino acid Crystallography B vitamins chemistry.chemical_compound chemistry Materials Chemistry Molecule Proline Physical and Theoretical Chemistry Spectroscopy Natural bond orbital |
| Zdroj: | Journal of Molecular Liquids. 216:716-723 |
| ISSN: | 0167-7322 |
| DOI: | 10.1016/j.molliq.2016.01.082 |
| Popis: | 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 complexation. Electronic properties given by TD-DFT calculation and NBO analysis clearly demonstrate that a charge transfer was occurring between Pro and β-CD molecules. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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