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Host–guest interactions in cyclodextrin inclusion complexes with solvatochromic dyes
Author(s) -
Tirapegui Cristian,
Jara Francisco,
Guerrero Juan,
Rezende Marcos Caroli
Publication year - 2006
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/poc.1080
Subject(s) - chemistry , solvatochromism , methylene , cyclodextrin , barbituric acid , inclusion compound , computational chemistry , photochemistry , stereochemistry , medicinal chemistry , molecule , organic chemistry
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.