𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Molecular Mechanics Study of the Inclusion Complexes of 2-Methyl Naphthoate with α- and β-Cyclodextrins

✍ Scribed by Jose Manuel Madrid; Javier Pozuelo; Francisco Mendicuti; Wayne L. Mattice

Publisher
Elsevier Science
Year
1997
Tongue
English
Weight
308 KB
Volume
193
Category
Article
ISSN
0021-9797

No coin nor oath required. For personal study only.

✦ Synopsis

Molecular mechanics calculations were employed to study the inclusion of 2-methyl naphthoate in alpha- and beta-cyclodextrin in vacuo and in the presence of water as a solvent. The driving forces for complexation are dominated by nonbonded van der Waals host:guest interactions in both environments. The 2-methyl naphthoate penetrates completely into the cavity of beta-cyclodextrin, but there is only partial penetration by the same molecule into the smaller cavity of alpha-cyclodextrin. Copyright 1997Academic Press

📜 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 👁 1 views

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

Theoretical studies of inclusion complex
Theoretical studies of inclusion complexes of α- and β-cyclodextrin with benzoic acid and phenol
✍ Ming-Ju Huang; John D. Watts; Nicholas Bodor 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 257 KB 👁 1 views

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

Inclusion complex formation of captopril
Inclusion complex formation of captopril with α- and β-cyclodextrins in aqueous solution: NMR spectroscopic and molecular dynamic studies
✍ Yoichi Ikeda; Sohko Motoune; Toshikazu Matsuoka; Hidetoshi Arima; Fumitoshi Hira 📂 Article 📅 2002 🏛 John Wiley and Sons 🌐 English ⚖ 197 KB

The inclusion complex formation of alpha-cyclodextrin (alpha-CyD), beta-cyclodextrin (beta-CyD), and 2-hydroxylpropyl-beta-cyclodextrin (HP-beta-CyD) with an angiotensin converting enzyme inhibitor, captopril, in aqueous solution was studied by (1)H- and (13)C-nuclear magnetic resonance spectroscopi