Pyrrole-Pyridine and Pyrrole-Naphthyridine Hosts for Anion Recognition

Molecules

M. Angeles Garc໚¹  M. Angeles Farrán¹  Dolores Santa Mar໚¹  Rosa M. Claramunt¹  M. Carmen Torralba³  M. Rosario Torres³  Carlos Jaime⁴  José Elguero² 

[1] Departamento de Química Orgánica y Bio-Orgánica, Facultad de Ciencias, UNED, Paseo Senda del Rey 9, 28040-Madrid, Spain; E-Mails:;Instituto de Química Médica, Centro de Química Orgánica Manuel Lora-Tamayo, CSIC, Juan de la Cierva 3, 28006-Madrid, Spain; E-Mail:;Departamento de Química Inorgánica I and CAI de Difracción de Rayos-X, Facultad de Ciencias Químicas, UCM, 28040-Madrid, Spain; E-Mail:;Department de Química, Universitat Autònoma de Barcelona, 08193-Cerdanyola del Vallès, Spain; E-Mail:

关键词: anion binding;    NMR titrations;    association constants;    B3LYP/6-31G(d;    p) calculations;    X-ray structures;   

DOI  :  10.3390/molecules20069862

来源: mdpi

【 摘 要 】

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.

【 授权许可】

CC BY   
© 2015 by the authors; licensee MDPI, Basel, Switzerland.