Pyrrole-Pyridine and Pyrrole-Naphthyridine Hosts for Anion Recognition

Pyrrole-Pyridine and Pyrrole-Naphthyridine Hosts for Anion Recognition

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...

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Hauptverfasser: Garcia, M. Ángeles, Farrán, M. Ángeles, Santa María, Dolores, Claramunt, Rosa M, Torralba, M. Carmen, Torres, M. Rosario, Jaime Cardiel, Carlos, Elguero, José
Format: Artikel
Sprache:eng
Schlagworte:
Anion binding
Association constants
B3LYP/6-31G(d,p) calculations
NMR titrations
X-ray structures
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Zusammenfassung: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.