2-Mercaptobenzoxazole pentacyanoferrate(II/III) complexes: UV-Visible, M？ssbauer, 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, m？ssbauer, 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.