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A novel iron complex containing an N,O-type bidentate oxazoline ligand: Synthesis, X-ray studies, DFT calculations and catalytic activity

Amini, M ; Sharif University of Technology

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  1. Type of Document: Article
  2. DOI: 10.1016/j.saa.2014.06.012
  3. Abstract:
  4. A five-coordinated Fe(III) complex with the distorted trigonal bipyramidal configuration was synthesized by reactions of FeCl36H2O 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 CH2Cl 2/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
  5. Keywords:
  6. Oxazoline ; Chelation ; Chlorine compounds ; Crystal structure ; Density functional theory ; Electronic structure ; Ligands ; Oxidation ; Sulfur compounds ; DFT calculation ; Iron complex ; Oxidation of sulfides ; Single crystal x-ray structures ; Sulfide oxidation ; Urea hydrogen peroxide ; Vibrational normal modes ; Iron compounds ; Carbamide peroxide ; Ferric ion ; Oxazole derivative ; Oxidizing agent ; Peroxide ; Sulfide ; Analogs and derivatives ; Chemical structure ; Chemistry ; Oxidation reduction reaction ; Synthesis ; X ray crystallography ; Catalysis ; Crystallography, X-Ray ; Ferric Compounds ; Models, Molecular ; Oxazoles ; Oxidants ; Oxidation-Reduction ; Urea
  7. Source: Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy ; Vol. 133, issue , Jun , 2014 , p. 432-438
  8. URL: http://www.sciencedirect.com/science/article/pii/S1386142514009007