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A new aspect of Heck catalyst formation

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Abstract

The mechanism of the formation of the active Pd(0) complex from trans-dichlorobis(diethanolamine-N)palladium(II) complex in the presence of strong base was investigated by using density functional theory (M06 method). Our investigation shows that in the basic environment trans-dichlorobis(diethanolamine-N)palladium(II) complex undergoes abstraction of the alcoholic proton, and coordination of alkoxide oxygen to palladium. The intermediate complex, in which hydrogen is coordinated to Pd, undergoes reductive elimination of HCl, yielding the catalytically active low ligated Pd(0) complex.

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Acknowledgments

The work was financed by the Ministry for Science of the Republic of Serbia (Grant No. 172016).

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Authors and Affiliations

  1. Department of Chemistry, Faculty of Science, University of Kragujevac, Kragujevac, Serbia

    Vladimir P. Petrović, Svetlana Marković & Zorica D. Petrović

Authors
  1. Vladimir P. Petrović
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  2. Svetlana Marković
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  3. Zorica D. Petrović
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Corresponding author

Correspondence to Vladimir P. Petrović.

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Petrović, V.P., Marković, S. & Petrović, Z.D. A new aspect of Heck catalyst formation. Monatsh Chem 142, 141–144 (2011). https://doi.org/10.1007/s00706-010-0439-5

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  • DOI: https://doi.org/10.1007/s00706-010-0439-5

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