期刊
JOURNAL OF MOLECULAR STRUCTURE
卷 1083, 期 -, 页码 236-244出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.molstruc.2014.12.010
关键词
beta-Cyclodextrin; Alizarin Red S; Inclusion complex; Molecular modeling
资金
- University of Malaya [BK023-2011A, RG188/12 SUS]
Inclusion complex formation of Alizarin Red S (ARS) with beta-cyclodextrin was studied by UV-visible, Fourier transform infrared (FTIR), nuclear magnetic resonance (NMR), cyclic voltammetry (CV) and molecular modeling methods. FTIR and NMR results had justified that ARS was partly included into the beta-CD cavity. The inclusion complex has 1:1 stoichiometry, where the apparent formation constant achieved was 4.137 x 10(3) L/mol using Benesi-Hildebrand equation. Cyclic voltammetry results shows the peak current decreased as the ARS molecule entered the hydrophobic cavity of beta-CD. Molecular modeling results showed that the aromatic ring of the ARS entered into the secondary hydroxyl rim of the CD cavity was more thermodynamically favorable. The lowest stabilization energy, Delta E was -17.80 kcal/mol, and dipole-dipole interaction is was one of the driving forces for the inclusion complex formation. (C) 2014 Elsevier B.V. All rights reserved.
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