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DFT study on the preactivation reaction of a palladium catalyst precursor in phosphine-free Heck reactions

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Abstract

The mechanism of the preactivation process of trans-dichlorobis(diethanolamine-N)palladium(II) complex is investigated using density functional theory. The role of diethanolamine (a solvent for the reaction in the absence of a strong base) and acetonitrile (solvent for the reaction in the presence of a strong base) is analyzed by using a discrete model. The Onsager model is applied to assess the effect of the bulk medium. Both models show that diethanolamine activates the complex and thus is a better suited solvent for the Heck reactions of the investigated complex.

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Acknowledgments

This work is supported by the Ministry of Science and Environment of Serbia, project no. 142013 B and 142025.

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Authors and Affiliations

  1. Faculty of Science, University of Kragujevac, 34000, Kragujevac, Serbia

    Svetlana Marković, Zorica D. Petrović & Vladimir Petrović

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  1. Svetlana Marković
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  2. Zorica D. Petrović
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  3. Vladimir Petrović
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Correspondence to Svetlana Marković.

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Marković, S., Petrović, Z.D. & Petrović, V. DFT study on the preactivation reaction of a palladium catalyst precursor in phosphine-free Heck reactions. Monatsh Chem 140, 171–175 (2009). https://doi.org/10.1007/s00706-008-0072-8

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  • DOI: https://doi.org/10.1007/s00706-008-0072-8

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