Journal of the Brazilian Chemical Society
Print version ISSN 0103-5053
ROMANOWSKI, Stela Maris de M. et al. Synthesis, characterization, EPR spectroelectrochemistry studies and theoretical calculations of manganese(II) complexes with the ligands H3bpeten and H3bnbpeten. J. Braz. Chem. Soc. [online]. 2010, vol.21, n.5, pp.842-850. ISSN 0103-5053. http://dx.doi.org/10.1590/S0103-50532010000500011.
The synthesis and characterization of the manganese(II) complexes [MnII(Hbpeten)] and [MnII(Hbnbpeten)], where H3bpeten and H3bnbpeten are respectively [N,N'-bis-(2-hydroxybenzyl)-N-(2-pyridylmethyl)-N'-(2-hydroxyethyl)ethane-1,2-diamine] and [N,N'-bis-(5-nitro-2-hydroxybenzyl)-N'-(2-hydroxyethyl)ethane-1,2-diamine], are reported. The characterization was carried out by elemental analyses, cyclic voltammetry, spectroscopic methods (UV-Vis, FTIR, 1H NMR), electronic paramagnetic resonance spectroelectrochemistry (EPR) and theoretical DFT calculations. The electrochemistry and EPR espectroelectrochemistry data were consistent with the reduction of one of the nitro groups in free H3bnbpeten and in the respective manganese(II) complex. These results were supported by DFT calculations, which showed that only one nitro group contributes to the LUMO. The theoretical data appear to be suitable to describe the electronic properties of the compounds.
Keywords : manganese complex; EPR; N,O-donor ligands; DFT; computational chemistry.