Host-guest interactions in cycloclextrin inclusion complexes with solvatochromic clyes

Host-guest interactions of alpha-, beta-, and gamma-cyclodextrin with three solvatochromic dyes derived from barbituric and Meldrum's acids, 5-(4-NN-dimethylaminobenzylidene)-1,3-dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione (1), 5-[bis(4-NN-dimethylaminophenyl)methylene]-1,3-dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione (2), and 5-(4-NN-dimethylaminobenzylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione (3), were studied by UV-visible and H-1-NMR spectroscopic methods, and the obtained results compared with molecular dynamics simulations employing the linear interaction energy (LIE) protocol. Copyright (c) 2006 John Wiley & Sons, Ltd.