Pyrrole-pyridine and pyrrole-naphthyridine hosts for anion recognition

M. Angeles Garciía, M. Angeles Farrán, Dolores Santa María, Rosa M. Claramunt, M. Carmen Torralba, M. Rosario Torres, Carlors Jaime, José Elguero

Research output: Contribution to journalArticleResearchpeer-review

2 Citations (Scopus)

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.
Original languageEnglish
Pages (from-to)9862-9878
JournalMolecules
Volume20
Issue number6
DOIs
Publication statusPublished - 1 Jun 2015

Keywords

  • Anion binding
  • Association constants
  • B3LYP/6-31G(d,p) calculations
  • Nmr titrations
  • X-ray structures

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