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Artículo

Paramagnetic solid-state NMR assignment and novel chemical conversion of the aldehyde group to dihydrogen: Ortho ester and hemiacetal moieties in copper(ii)- And cobalt(ii)-pyridinecarboxaldehyde complexes

Crespi, Ayelen FlorenciaIcon ; Sanchez, Veronica MurielIcon ; Vega, Daniel AlbertoIcon ; Pérez, Ana LauraIcon ; Brondino, Carlos DanteIcon ; Garro Linck, YamilaIcon ; Hodgkinson, Paul; Rodríguez Castellón, Enrique; Lazaro Martinez, Juan ManuelIcon
Fecha de publicación: 06/2021
Editorial: The Royal Society of Chemistry
Revista: RSC Advances
e-ISSN: 2046-2069
Idioma: Inglés
Tipo de recurso: Artículo publicado
Clasificación temática:
Química Orgánica

Resumen

The complex chemical functionalization of aldehyde moieties in Cu(ii)- and Co(ii)-pyridinecarboxaldehyde complexes was studied. X-ray studies demonstrated that the aldehyde group (RCHO) of the four pyridine molecules is converted to dihydrogen ortho ester (RC(OCH3)(OH)2) and hemiacetal (RCH(OH)(OCH3)) moieties in both 4-pyridinecarboxaldehyde copper and cobalt complexes. In contrast, the aldehyde group is retained when the 3-pyridinecarboxaldehyde ligand is complexed with cobalt. In the different copper complexes, similar paramagnetic 1H resonance lines were obtained in the solid state; however, the connectivity with the carbon structure and the 1H vicinities were done with 2D 1H-13C HETCOR, 1H-1H SQ/DQ and proton spin diffusion (PSD) experiments. The strong paramagnetic effect exerted by the cobalt center prevented the observation of 13C NMR signals and chemical information could only be obtained from X-ray experiments. 2D PSD experiments in the solid state were useful for the proton assignments in both Cu(ii) complexes. The combination of X-ray crystallography experiments with DFT calculations together with the experimental results obtained from EPR and solid-state NMR allowed the assignment of NMR signals in pyridinecarboxaldehyde ligands coordinated with copper ions. In cases where the crystallographic information was not available, as in the case of the 3-pyridinecarboxaldehyde Cu(ii) complex, the combination of these techniques allowed not only the assignment of NMR signals but also the study of the functionalization of the substituent group.
Palabras clave: Solid-state NMR , X-ray , Copper Complexes , EPR
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info:eu-repo/semantics/openAccess Excepto donde se diga explícitamente, este item se publica bajo la siguiente descripción: Creative Commons Attribution-NonCommercial-ShareAlike 2.5 Unported (CC BY-NC-SA 2.5)
Identificadores
URI: http://hdl.handle.net/11336/182369
DOI: http://dx.doi.org/10.1039/d1ra02512k
URL: https://pubs.rsc.org/en/content/articlelanding/2021/RA/D1RA02512K
Colecciones
Articulos(CSC)
Articulos de CENTRO DE SIMULACION COMPUTACIONAL P/APLIC. TECNOLOGICAS
Articulos(IFEG)
Articulos de INST.DE FISICA ENRIQUE GAVIOLA
Articulos(IQUIMEFA)
Articulos de INST.QUIMICA Y METABOLISMO DEL FARMACO (I)
Citación
Crespi, Ayelen Florencia; Sanchez, Veronica Muriel; Vega, Daniel Alberto; Pérez, Ana Laura; Brondino, Carlos Dante; et al.; Paramagnetic solid-state NMR assignment and novel chemical conversion of the aldehyde group to dihydrogen: Ortho ester and hemiacetal moieties in copper(ii)- And cobalt(ii)-pyridinecarboxaldehyde complexes; The Royal Society of Chemistry; RSC Advances; 11; 33; 6-2021; 1-16
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