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Enantiodifferentiation by Complexation with β-Cyclodextrin: Experimental (NMR) and Theoretical (MD, FEP) Studies

✍ Scribed by Dolors Salvatierra; Xavier Sánchez-Ruiz; Ramón Garduño; Enric Cervelló; Carlos Jaime; Albert Virgili; Francisco Sánchez-Ferrando

Book ID
104202624
Publisher
Elsevier Science
Year
2000
Tongue
French
Weight
145 KB
Volume
56
Category
Article
ISSN
0040-4020

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✦ Synopsis

AbstractÐDiastereomeric complexes between b-CyD and both enantiomers of mandelic acid, hexahydromandelic acid, and 1-cyclohexylethylamine were studied by NMR spectroscopy. Their inclusion complexes were studied by molecular dynamics (MD) calculations. Induced chemical shifts gave association constants of about 10 2 ±10 3 M 21 . Computed geometries for the inclusion complexes are in agreement with those deduced experimentally by NOE experiments. MD (free energy perturbation) calculations correctly predict the most stable diastereomer when enantiomers are individually complexed with b-CyD.

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Complexation of sulfonamides with β-cycl
Complexation of sulfonamides with β-cyclodextrin studied by experimental and theoretical methods
✍ Ariana Zoppi; Mario A. Quevedo; Alicia Delrivo; Marcela R. Longhi 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 418 KB

The complex formation between three structurally related sulfonamides (sulfadiazine (SDZ), sulfamerazine (SMR), and sulfamethazine (SMT)) and beta-cyclodextrin (beta-CD) was studied, by exploring its structure affinity relationship. In all the cases, 1:1 stoichiometries were determined with differen