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Type: Artigo de periódico
Title: α- And β-cyclodextrin Complexes With N-alkyl Carboxylic Acids And N-alkyl P-hydroxy Benzoates. A Molecular Mechanics Study Of 1:1 And 1:2 Associations
Author: Lino A.C.S.
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 α- and β-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 α-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 nC = 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 α-CD for the chain length nc > 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. © 2002 Elsevier Science B.V. All rights reserved.
Rights: fechado
Identifier DOI: 10.1016/S0166-1280(02)00393-7
Date Issue: 2002
Appears in Collections:Unicamp - Artigos e Outros Documentos

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