Assessing the Strategic Preparation of CPPs: A Computational Analysis of the Impact of Different Catechol-Based Ligands

M. CAPURSO; G. RADIVOY; F. NADOR; V. DORN

Congreso; 27th Electronic Conference on Synthetic Organic Chemistry (27th ECSOC); 2023

DFT calculations were applied to an iron/catechol derivatives system to investigate the effect on the structure of CPPs as a function of (a) metal valence, Fe+2 and Fe+3 in high and low spin states; (b) type of chelating groups in the catechol derivatives and their geometries; and (c) the aliphatic chain length between two chelating groups in a model polydentate ligand. The results indicate that catechol-pyridine and bis-catechol ligands, with Fe+3 salts, are the promising combinations to synthesize CPPs. In addition, the inclusion of an aliphatic chain with 4 carbons between the chelating groups could enhance polymerization versus monomer formation.