1H NMR titration and quantum calculation for the inclusion complexes of styrene and α-methyl styrene with α, β and γ-cyclodextrins

The inclusion behavior between styrene (alpha-methyl styrene) and cyclodextrins (CDs) was studied by using H-1 NMR titration in solution. The results indicate that 1: 1 inclusion complexes were formed. The association constants of the inclusion complexes were determined by nonlinear least-square method. The inclusion process was also studied by using PM3 quantum-mechanical semi-empirical method. The calculated results are in agreed with the experimental data. (C) 2003 Elsevier B.V. All rights reserved.