title: A novel iron complex containing an N,O-type bidentate oxazoline ligand: Synthesis, X-ray studies, DFT calculations and catalytic activity.
abstract: A five-coordinated Fe(III) complex with the distorted trigonal bipyramidal configuration was synthesized by reactions of FeCl3⋅6H2O and 2-(2'-hydroxyphenyl)oxazoline (Hphox) as a bidentate ON donor oxazoline ligand. Complex [Fe(phox)2Cl] was fully characterized, including by single-crystal X-ray structure analysis. DFT calculations were accompanied with experimental results in order to obtain a deeper insight into the electronic structure and vibrational normal modes of complex. Oxidation of sulfides to sulfoxides in one-step was conducted by this complex as catalyst using urea hydrogen peroxide (UHP) in mixture of CH2Cl2/CH3OH (1:1) under air at room temperature. The results show that using this system in oxidation of sulfides, sulfoxides are obtained as the main products, together with variable amounts of sulfones (≤13%), depending on the nature of the substrate.
authors: Department of Chemistry, Faculty of Science, University of Maragheh, P.O. Box 55181-83111, Maragheh, Iran. Electronic address: mamini@maragheh.ac.ir.
authors: Mojtaba
authors: M
authors: Amini
authors: Department of Chemistry, Semnan University, P.O. Box 35351-19111, Semnan, Iran. Electronic address: a.arab@semnan.ac.ir.
authors: Ali
authors: A
authors: Arab
authors: Chemistry Department, Sharif University of Technology, P.O. Box 11155-3615, Tehran, Iran.
authors: Parviz Gohari
authors: PG
authors: Derakhshandeh
authors: Chemistry Department, Sharif University of Technology, P.O. Box 11155-3615, Tehran, Iran. Electronic address: bagherzadeh@sharif.edu.
authors: Mojtaba
authors: M
authors: Bagherzadeh
authors: Chemistry Department, Iowa State University, Ames, IA 50011-3111, USA.
authors: Arkady
authors: A
authors: Ellern
authors: Chemistry Department, Iowa State University, Ames, IA 50011-3111, USA.
authors: L Keith
authors: LK
authors: Woo
mesh_terms: D000077463:Carbamide Peroxide; D002384:Catalysis; D018360:Crystallography, X-Ray; D005290:Ferric Compounds / Q000138:chemical synthesis / Q000737:chemistry*; D008958:Models, Molecular; D010080:Oxazoles / Q000138:chemical synthesis / Q000737:chemistry*; D016877:Oxidants / Q000737:chemistry; D010084:Oxidation-Reduction; D010545:Peroxides / Q000737:chemistry; D013440:Sulfides / Q000737:chemistry*; D014508:Urea / Q000031:analogs & derivatives / Q000737:chemistry
chemical_list: D005290:Ferric Compounds; D010080:Oxazoles; D016877:Oxidants; D010545:Peroxides; D013440:Sulfides; D000077463:Carbamide Peroxide; D014508:Urea
keywords: Crystal structure; DFT calculations; Iron complex; Oxazoline; Sulfide oxidation