Synthesis of osmium and ruthenium complexes bearing dimethyl (S,S)-2,2′-(pyridine-2,6-diyl)-bis-(4,5-dihydrooxazol-4-carboxylate) ligand and application to catalytic H/D exchange

Kenneth J.H. Young, Kapil S. Lokare, Chin Hin Leung, Mu Jeng Cheng, Robert J. Nielsen, Nicos A. Petasis, William A. Goddard, Roy A. Periana

研究成果: Article

13 引文 斯高帕斯(Scopus)

摘要

Using tridentate, neutral PyBox ligands, several new osmium and ruthenium complexes [M(PyBox)Cl2(C2H4), where M = Ru, Os] have been prepared, all thermally stable. Some of these PyBox compounds are active for C-H activation of benzene. The Os(PyBox)Cl2(C 2H4) complex was characterized by X-ray diffraction. DFT calculations (B3LYP and M06 including Poisson-Boltzmann solvation) corroborate that the Os/PyBox complex in acetic acid (ΔG = 32.0 kcal/mol) is more reactive for benzene C-H activation than Ru/PyBox in basic conditions (ΔG = 34.8 kcal/mol at pH = 13). The stability of hydroxide- and chloride-bridged dinuclear resting states determines calculated barriers.

原文English
頁(從 - 到)17-23
頁數7
期刊Journal of Molecular Catalysis A: Chemical
339
發行號1-2
DOIs
出版狀態Published - 2011 四月 1

All Science Journal Classification (ASJC) codes

  • Catalysis
  • Process Chemistry and Technology
  • Physical and Theoretical Chemistry

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