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Title

Pyrrole-pyridine and pyrrole-naphthyridine hosts for anion recognition

AuthorsGarcía, M. A.; Farrán, M. Ángeles; Santa María, Dolores; Claramunt, Rosa M.; Torralba, M. Carmen; Torres, M. Rosario; Jaime, Carlos; Elguero, José
Issue Date2015
PublisherMultidisciplinary Digital Publishing Institute
CitationMolecules 20: 9862-9878 (2015)
AbstractThe association constants of the complexes formed by two hosts containing pyrrole, amide and azine (pyridine and 1,8-naphthyridine) groups and six guests, all monoanions (Cl<sup>-</sup>, CH3CO2<sup>-</sup>, NO3<sup>-</sup>, H2PO4<sup>-</sup>, BF4<sup>-</sup>, PF6<sup>-</sup>), have been determined using NMR titrations. The X-ray crystal structure of the host N<sup>2</sup>,N<sup>5</sup>-bis(6-methylpyridin-2-yl)-3,4-diphenyl-1H-pyrrole-2,5-dicarboxamide (1) has been solved (P21/c monoclinic space group). B3LYP/6-31G(d,p) and calculations were carried out in an attempt to rationalize the trends observed in the experimental association constants.
Publisher version (URL)http://dx.doi.org/10.3390/molecules20069862
URIhttp://hdl.handle.net/10261/126175
DOIhttp://dx.doi.org/10.3390/molecules20069862
Identifiersdoi: 10.3390/molecules20069862
issn: 1420-3049
e-issn: 1420-3049
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