Host–guest interactions in cyclodextrin inclusion complexes with solvatochromic dyes

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