86ae4a6bae8f6ea812738c1956ce0c05  molecules_a2015v20p9862.pdf
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1f1f8a1a271a7b192787016f589d1bdb13ee986b51bff944115d552f5c657c8b  molecules_a2015v20p9862.pdf

Title:          Pyrrole-Pyridine and Pyrrole-Naphthyridine Hosts for Anion Recognition
Subject:        The 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−, CH3CO2−, NO3−, H2PO4−, BF4−, PF6−), have been determined using NMR titrations. The X-ray crystal structure of the host N2,N5-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.
Keywords:       anion binding; NMR titrations; association constants; B3LYP/6-31G(d,p) calculations; X-ray structures
Author:         M. Angeles García, M. Angeles Farrán, Dolores Santa María, Rosa M. Claramunt, M. Carmen Torralba, M. Rosario Torres, Carlos Jaime, José Elguero
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    Title: Pyrrole-Pyridine and Pyrrole-Naphthyridine Hosts for Anion Recognition
    Author: M. Angeles García, M. Angeles Farrán, Dolores Santa María, Rosa M. Claramunt, M. Carmen Torralba, M. Rosario Torres, Carlos Jaime, José Elguero
    Subject: The 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−, CH3CO2−, NO3−, H2PO4−, BF4−, PF6−), have been determined using NMR titrations. The X-ray crystal structure of the host N2,N5-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.
    Keywords: anion binding; NMR titrations; association constants; B3LYP/6-31G(d,p) calculations; X-ray structures
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