2-Mercaptobenzoxazole pentacyanoferrate(II/III) complexes: UV-Visible, Mössbauer, electron paramagnetic resonance, electrochemistry and molecular modeling

2-Mercaptobenzoxazole pentacyanoferrate(II/III) complexes, [FeII/III(CN)5(bzoxs)]3-/2- , were prepared in MeOH/H2O 75:25% solutions and characterized by spectroscopic UV-Vis, Mössbauer, electron paramagnetic resonance (epr) and electrochemical-cyclic voltammetry- techniques. UV-Vis and epr spectra along with the electrochemical behavior suggested the coordination of the multi-functional N,S,O- donor ligand, bzoxs, to iron(III) through the sulfur atom. The crystal field parameters, DqL and Dt, calculated for the iron(II) complex, in addition to the reversible redox process FeIII-bzoxs + e- -> FeII-bzoxs also pointed to coordination via the sulfur atom. The results were compared with the chemical properties of pentacyanoferrate complexes containing other monodentate N-, S- and O-donor ligands. Ab initio calculations revealed the composition of the frontier orbitals of bzoxs and are in agreement with the mode of coordination proposed from the experimental data.

Bibliographic Details

Main Authors:	Luiz,Juciane B, Andrade,Fabiano M. de, Sá,Eduardo L. de, Friedermann,Geraldo R, Mangrich,Antonio S, Barclay,J. Elaine, Evans,David J, Hasegawa,Tai, Nunes,Fábio S
Format:	Digital revista
Language:	English
Published:	Sociedade Brasileira de Química 2004
Online Access:	http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532004000100003
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