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Please use this identifier to cite or link to this item: http://hdl.handle.net/10261/61945
Title: Synthetic hosts for molecular recognition of ureas
Authors: Santa María, Dolores; Farrán, M. Ángeles; García, M. Ángeles; Pinilla, Elena; Torres, M. Rosario; Elguero, José; Claramunt, Rosa M.
Issue Date: 2011
Publisher: American Chemical Society
Citation: Journal of Organic Chemistry 76 : 6780- 6788 (2011)
Abstract: Four hosts (7-10) containing 2,6-bisamidopyridine- and 2,5-bisamidopyrrole- bearing pyridyl or 1,8-naphthyridyl groups have been prepared and their structures studied by a combination of multinuclear NMR spectroscopy and X-ray crystallography. Their behavior in molecular recognition of urea derivatives, including (+)-biotin methyl ester, has been approached by molecular modeling (Monte Carlo conformational search, AMBER force field). The minimum energy values for the complexes are correlated with the experimental binding energies determined by means of 1H NMR titrations. © 2011 American Chemical Society.
URI: http://hdl.handle.net/10261/61945
Identifiers: doi: 10.1021/jo201191x
issn: 0022-3263
DOI: 10.1021/jo201191x
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