title: Pyrrole-pyridine and pyrrole-naphthyridine hosts for anion recognition.
abstract: 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.
authors.affiliation: Departamento de Química Orgánica y Bio-Orgánica, Facultad de Ciencias, UNED, Paseo Senda del Rey 9, 28040-Madrid, Spain. magarcia@pas.uned.es.
authors.forename: M Angeles
authors.initials: MA
authors.lastname: García
authors.affiliation: Departamento de Química Orgánica y Bio-Orgánica, Facultad de Ciencias, UNED, Paseo Senda del Rey 9, 28040-Madrid, Spain. afarran@ccia.uned.es.
authors.forename: M Angeles
authors.initials: MA
authors.lastname: Farrán
authors.affiliation: Departamento de Química Orgánica y Bio-Orgánica, Facultad de Ciencias, UNED, Paseo Senda del Rey 9, 28040-Madrid, Spain. dsanta@ccia.uned.es.
authors.forename: Dolores Santa
authors.initials: DS
authors.lastname: María
authors.affiliation: Departamento de Química Orgánica y Bio-Orgánica, Facultad de Ciencias, UNED, Paseo Senda del Rey 9, 28040-Madrid, Spain. rclaramunt@ccia.uned.es.
authors.forename: Rosa M
authors.initials: RM
authors.lastname: Claramunt
authors.affiliation: Departamento de Química Inorgánica I and CAI de Difracción de Rayos-X, Facultad de Ciencias Químicas, UCM, 28040-Madrid, Spain. torralba@quim.ucm.es.
authors.forename: M Carmen
authors.initials: MC
authors.lastname: Torralba
authors.affiliation: Departamento de Química Inorgánica I and CAI de Difracción de Rayos-X, Facultad de Ciencias Químicas, UCM, 28040-Madrid, Spain. mtorres@quim.ucm.es.
authors.forename: M Rosario
authors.initials: MR
authors.lastname: Torres
authors.affiliation: Department de Química, Universitat Autònoma de Barcelona, 08193-Cerdanyola del Vallès, Spain. Carlos.Jaime@uab.cat.
authors.forename: Carlos
authors.initials: C
authors.lastname: Jaime
authors.affiliation: Instituto de Química Médica, Centro de Química Orgánica Manuel Lora-Tamayo, CSIC, Juan de la Cierva 3, 28006-Madrid, Spain. iqmbe17@iqm.csic.es.
authors.forename: José
authors.initials: J
authors.lastname: Elguero
mesh_terms: D000577:Amides / Q000138:chemical synthesis / Q000737:chemistry*; D000838:Anions / Q000032:analysis*; D018360:Crystallography, X-Ray; D007700:Kinetics; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D015394:Molecular Structure; D009287:Naphthyridines / Q000138:chemical synthesis / Q000737:chemistry*; D011725:Pyridines / Q000138:chemical synthesis / Q000737:chemistry*; D011758:Pyrroles / Q000138:chemical synthesis / Q000737:chemistry*; D011789:Quantum Theory; D013816:Thermodynamics
chemical_list: D000577:Amides; D000838:Anions; D009287:Naphthyridines; D011725:Pyridines; D011758:Pyrroles
keywords: B3LYP/6-31G(d,p) calculations; NMR titrations; X-ray structures; anion binding; association constants