Abstract

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(1H,3H,5H) -pyrimidinetrione (1), 5-[bis(4-N,N-dimethylaminophenyl)methylene]-1,3-dimethyl- 2,4,6(1H,3H,5H)-pyrimidinetrione (2), and 5-(4-N,N-dimethylaminobenzylidene)-2, 2-dimethyl-1,3-dioxane-4,6-dione (3), were studied by UV-visible and 1H-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.