Mechanistic insight into the preactivation of a modern palladium catalyst precursor in phosphine-free Heck reactions

作者：Petrovic Zorica D; Markovic Svetlana^*; Simijonovic Dusica; Petrovic Vladimir

来源：Monatshefte fur Chemie, 2009, 140(4): 371-374.

DOI：10.1007/s00706-008-0035-0

• Reaction mechanism
• Pd(II) precatalyst
• Amino alcohol
• Quantum chemical calculations

The use of well-defined trans-dichlorobis(diethanolamine-N) palladium(II) complex (trans-[PdCl(2)(DEA)(2)]) as a new, modern, and effective Heck precatalyst is reported. The mechanism of the key, initial steps of the reaction, i.e., the formation of the Pd(0) complex, is examined using density functional theory.

• 出版日期2009-4