Journal
JOURNAL OF MOLECULAR STRUCTURE
Volume 1205, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.molstruc.2019.127575
Keywords
Ibuprofen; beta-cyclodextrin; Complex formation; Host-guest system; Supramolecular structure
Categories
Funding
- Materials Networking Project H2020-TWINN-2015
- program Young scientists and postdoctoral candidates of the Bulgarian Ministry of Education and Science, MCD [577]
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The 1:1 beta-CD/ibuprofen complex formation was studied by means of theoretical (DFT calculations) and experimental (NMR) methods. The results show that both enantiomeric forms of ibuprofen can freely enter and leave the host cavity. According to the DFT computations, the binding mode I (less polar part of the ibuprofen molecule inserted into the host cavity) appears to be the preferable mode of binding of the guest ibuprofen molecules inside the beta-CD host cavity. This type of binding corresponds to the experimental observations: the 2D-ROESY spectrum of ibuprofen with beta-CD shows only those crosspeaks discussed for binding mode I. (C) 2019 Elsevier B.V. All rights reserved.
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