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Synthesis and characterization of N-heterocyclic carbene palladium complex and its application on direct arylation of benzoxazoles and benzothiazoles with aryl bromides
Abstract:A mixed-halogen bis(1-(4-tert-butylbenzyl)-3-(2, 4, 6-trimethylbenzyl)-1H-benzod]imidazol-2-ylidene) palladium(II) complex, trans-Pd(Cl0.7Br0.3)2(C28H32N2)2], has been synthesized and characterized by elemental analysis, 1H-NMR, 13C-NMR, and IR spectroscopy, and single crystal X-ray diffraction. The palladium in the mononuclear complex is four-coordinate in a square-planar configuration with two carbenes of two benzod]imidazole rings and two halides. The two halides are disordered between Br and Cl, with the Cl: Br ratio approximately 0.7 : 0.3. The angles C1–Pd1–Br1, 88.63(11)° and C1i–Pd1–Br1i, 91.37(11)° (i: 1?x, 1?y, 1?z) in the coordination sphere are very close to the ideal value of 90°. The Pd–X distance is slightly longer than other carbene derivative Pd–Cl single bond distances and slightly shorter than Pd–Br single bond distances. These results agree with the Cl/Br disorder at the halogen position. The palladium–carbene complex was tested as a catalyst in the direct arylation reaction of benzoxazoles and benzothiazoles with aryl bromides.
Keywords:Synthesis  N-Heterocyclic carbene  Benzoxazoles  Direct arylation  Palladium complex  Single crystal structure
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