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Theoretical studies of inclusion complexes of α- and β-cyclodextrin with benzoic acid and phenol

✍ Scribed by Ming-Ju Huang; John D. Watts; Nicholas Bodor

Publisher
John Wiley and Sons
Year
1997
Tongue
English
Weight
257 KB
Volume
65
Category
Article
ISSN
0020-7608

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✦ Synopsis

A series of semiempirical molecular orbital calculations using the AM1 method were performed on the inclusion complexes of ␣and ␤-cyclodextrin with benzoic acid and phenol in the ''head-first'' and ''tail-first'' positions. The AM1 results show that ␣-cyclodextrin complexes with both guest compounds in the ''head first'' position are more stable than in the ''tail-first'' position, while the ␤-cyclodextrin complex with phenol in the ''tail-first'' position is more stable, but with benzoic acid, the ''head-first'' position is more stable. The driving forces for complex formation were investigated based on different intramolecular and intermolecular interactions. In addition, 1SCF AM1 calculations were performed on the ␤-cyclodextrin complexes with benzoic acid in the ''tail-first'' and ''head-first'' positions with the benzoic acid moved stepwise along the Z-axis of the ␤-cyclodextrin principal axis coordinate system.

📜 SIMILAR VOLUMES

Theoretical studies of inclusion complex
Theoretical studies of inclusion complexes of β-cyclodextrin with methylated benzoic acids
✍ Ming-Ju Huang; John D. Watts; Nicholas Bodor 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 175 KB

AM1 semiempirical molecular orbital calculations have been performed Ž . on the inclusion complexes of ␤-cyclodextrin ␤-CD with methylated benzoic acids in two orientations, the ''head-first'' and ''tail-first'' positions. In the former, the CO H 2 group points toward the primary hydroxyls of the CD