Rationalization of the mechanism of in situ Pd(0) formation for cross-coupling reactions from novel unsymmetrical pincer palladacycles using DFT calculations

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Boonseng, Sarote; Roffe, Gavin W; Targema, Msugh; Spencer, John; Cox, Hazel;

Density functional theory (DFT) is used to determine the mechanism for Pd(0) generation from pincer palladacycle pre-catalysts. The elucidated mechanisms comprise two key steps, transmetallation and reductive elimination. It is found that the presence of a base in the p... View more
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