Host-guest interactions of a-, b-, and g-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 1 H-NMR spectroscopic methods, and the obtained results compared with molecular dynamics simulations employing the linear interaction energy (LIE) protocol.
Key indicatorsSingle-crystal X-ray study T = 120 K Mean (C-C) = 0.003 Å R factor = 0.055 wR factor = 0.142 Data-to-parameter ratio = 12.7For details of how these key indicators were automatically derived from the article, see
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.