The respective benefits of X-ray crystallography and NMR for the structural determination of the inclusion complex between butyl-isothiocyanate and alpha-cyclodextrin
C. Sicard-roselli et al., The respective benefits of X-ray crystallography and NMR for the structural determination of the inclusion complex between butyl-isothiocyanate and alpha-cyclodextrin, J INCL P MA, 39(3-4), 2001, pp. 333-337
Citations number
11
Categorie Soggetti
Chemistry
Journal title
JOURNAL OF INCLUSION PHENOMENA AND MACROCYCLIC CHEMISTRY
Isothiocyanates are natural products extracted from plants. These molecules
which exhibit very interesting antifungal properties, are insoluble in wat
er. To increase their solubility, we have prepared inclusion complexes with
different cyclodextrins. Among all the isothiocyanates studied, we have in
vestigated in more detail the structure of one complex: butyl-isothiocyanat
e and alpha-cyclodextrin, using two different techniques. Firstly, H-1 NMR
experiments were performed and revealed the inclusion phenomenon. In parall
el, crystals of butyl-isothiocyanate-alpha-cyclodextrin were grown and thei
r crystallographic structure determined. This confirmed the inclusion of th
e ITC molecules and allowed us to determine the exact position of the guest
. Finally, we showed that even though the complex structure was determined
separately in solution and in the solid state, the structural characterisat
ions obtained with these two techniques are complementary, enhancing the re
spective benefits of X-ray crystallography and NMR.