Pyrrole-Pyridine and Pyrrole-Naphthyridine Hosts for Anion Recognition
Autor: | M. Ángeles García, M. Carmen Torralba, Dolores Santa María, M. Rosario Torres, José Elguero, Rosa M. Claramunt, Carlos Jaime, M. Ángeles Farrán |
---|---|
Přispěvatelé: | Ministerio de Economía y Competitividad (España), Comunidad de Madrid, Ministerio de Ciencia e Innovación (España), Consejo Superior de Investigaciones Científicas (España) |
Rok vydání: | 2021 |
Předmět: |
Anions
Models Molecular Anion binding Magnetic Resonance Spectroscopy Pyridines Pharmaceutical Science Crystal structure Association constants association constants Crystallography X-Ray Article Analytical Chemistry anion binding lcsh:QD241-441 chemistry.chemical_compound B3LYP/6-31G(d p) calculations lcsh:Organic chemistry TheoryofComputation_ANALYSISOFALGORITHMSANDPROBLEMCOMPLEXITY Amide Drug Discovery Pyridine Pyrroles Naphthyridines Physical and Theoretical Chemistry Pyrrole Molecular Structure Organic Chemistry NMR titrations Amides Química inorgánica Azine Kinetics Crystallography chemistry Chemistry (miscellaneous) Quantum Theory Thermodynamics Molecular Medicine Titration Monoclinic crystal system X-ray structures |
Zdroj: | Recercat: Dipósit de la Recerca de Catalunya Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya) E-Prints Complutense. Archivo Institucional de la UCM instname E-Prints Complutense: Archivo Institucional de la UCM Universidad Complutense de Madrid Molecules Volume 20 Issue 6 Pages 9862-9878 Recercat. Dipósit de la Recerca de Catalunya Molecules, Vol 20, Iss 6, Pp 9862-9878 (2015) Dipòsit Digital de Documents de la UAB Universitat Autònoma de Barcelona Digital.CSIC. Repositorio Institucional del CSIC |
Popis: | 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. We gratefully acknowledge the financial support of the Ministerio de Ciencia e Innovación (CTQ2010-16122) and Ministerio de Economía y Competitividad (CTQ2014-56833-R and CTQ2012-35513-C02-02) of Spain as well as that of the Comunidad Autónoma de Madrid (Project FOTOCARBON, ref S2013/MIT-2841). We acknowledge support by the CSIC Open Access Publication Initiative through its Unit of Information Resources for Research (URICI). |
Databáze: | OpenAIRE |
Externí odkaz: |