Synthesis, X-ray studies, DFT calculations and catalytic activity of a novel iron complex containing an N,O-type bidentate oxazine ligand

The reactions of FeCl3·3H2O and 2-(2′-hydroxyphenyl)-5,6-dihydro-1,3-oxazine (N–O) as a bidentate O,N donor ligand afforded a five-coordinated iron(III) complex, [Fe(N-O)2Cl], with a distorted trigonal bipyramidal configuration. The complex [Fe(N-O)2Cl] was isolated as an air-stable crystalline solid and was fully characterized, including by single-crystal X-ray structure analysis. The complex [Fe(N-O)2Cl] shows very efficient reactivity in the oxidation of sulfides to their corresponding sulfoxides using urea hydrogen peroxide (UHP) as the oxidant at room temperature under air. To get an insight into the electronic structure of the complex, the experimental studies have been accompanied by density functional theory (DFT) computations.

A new iron(III) complex [Fe(N-O)2Cl] was synthesized and characterized. The complex efficiently catalyzes the selective oxidation of sulfides to the corresponding sulfoxides with excellent selectivity using UHP as an oxidant. In addition, the electronic structure of the complex has been calculated with density functional theory (DFT).Figure optionsDownload as PowerPoint slide