“Paramagnetic ss-NMR spectroscopy and theoretical calculations of pyridine derivatives copper complexes”

AYELEN FLORENCIA CRESPI; PAULA NATALIA ZOMERO; SÁNCHEZ, VERÓNICA M.; ANA LAURA PEREZ ; CARLOS DANTE BRONDINO; DANIEL VEGA; JUAN MANUEL LAZARO MARTINEZ

Encuentro; 10th GERMN 9th Ibero-American 7th Iberian NMR meeting; 2021

Copper(II) and cobalt(II) coordination complexes containing N-heterocyclic ligands catalyze the activation of H2O2 and their performance depends on the structure of the catalyst. Since the study of complex organometallic systems in the solid state poses a challenge, we performed a systematic structural and methodological NMR study of complexes containing different substituted pyridines. A combination of EPR, X-ray, high-resolution ss-NMR experiments (1H-MAS, 13C CP-MAS, 2D 1H-13C HETCOR, 2D 1H-1H SQ/DQ and 2D 1H-1H NOESY) and DFT calculation techniques were performed to elucidate the chemical functionalization of pyridinecarboxaldehyde and acetylpyridine ligands for cases in which the crystallographic information was not available.