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Theoretical study of the inclusion processes of ethyl p-hydroxybenzoate with β-cyclodextrin: PM3MM and ONIOM2 calculations

✍ Scribed by Madi Fatiha; Largate Leila; Nouar Leila; Khatmi Djamel Eddine

Book ID
118482666
Publisher
Elsevier
Year
2012
Tongue
English
Weight
497 KB
Volume
43
Category
Article
ISSN
1876-1070

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✍ Madi Fatiha; D.E. Khatmi; L. Largate 📂 Article 📅 2010 🏛 Elsevier Science 🌐 English ⚖ 959 KB

The formation of the inclusion complex of sulconazole with β-CD has been studied theoretically using MM+ force field, AM1,PM3, HF/3-21G and B3LYP/3-21G theories. In this study we took into account only the stoichiometry 1:1. The penetration of sulconazol in the cavity of the β-cyclodextrin can be do