A new aspect of Heck catalyst formation |
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| Authors: | Vladimir P Petrovi? Svetlana Markovi? and Zorica D Petrovi? |
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| Institution: | (1) Department of Chemistry, Faculty of Science, University of Kragujevac, Kragujevac, Serbia |
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| Abstract: | 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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