Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/77166
Type: Artigo de periódico
Title: alpha- and beta-cyclodextrin complexes n-alkyl carboxylic acids and n-alkyl p-hydroxy benzoates. A molecular mechanics study of 1 : 1 and 1 : 2 associations
Author: Lino, ASC
Takahata, Y
Jaime, C
Abstract: Molecular mechanics (MM) methods were employed to evaluate stabilization upon formation of inclusion compounds between two different guest molecules and alpha- and beta-cyclodextrins (CDs) for two different stoichiometries 1: 1 and 1:2. The two guest molecules studied were n-alkyl carboxylic acids and n-alkyl p-hydroxy benzoates with variety of chain lengths. The computed stability for the inclusion compounds between alpha-CDs and n-alkyl carboxylic acids reproduced experimental data reported in the literature. The transition between 1:1/1:2 complexes occurred at an alkyl chain length of n(C) = 9. It was previously demonstrated by diffusion coefficients measures that a stable 1:2 stoichiometry inclusion compound could be formed between n-alkyl p-hydroxy benzoates and alpha-CD for the chain length n(C) > 4. The computed results reproduced the experimental ones. The combination between OPLS and GB/SA resulted in better agreements with experiments than those obtained, with MM2 and MM3. (C) 2002 Elsevier Science B.V. All rights reserved.
Subject: cyclodextrins
simulation
stoichiometry
n-alkyl carboxylic acids
n-alkyl p-hydroxy benzoates
molecular mechanics
Country: Holanda
Editor: Elsevier Science Bv
Rights: fechado
Identifier DOI: 10.1016/S0166-1280(02)00393-7
Date Issue: 2002
Appears in Collections:Artigos e Materiais de Revistas Científicas - Unicamp

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