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Title: A new aspect of Heck catalyst formation
Authors: Petrović, Vladimir
Markovic, Svetlana
Petrović, Zorica
Issue Date: 2011
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. © 2011 Springer-Verlag.
Type: article
DOI: 10.1007/s00706-010-0439-5
ISSN: 0026-9247
SCOPUS: 2-s2.0-79951951138
Appears in Collections:Faculty of Science, Kragujevac

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