Journal
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
Volume 3, Issue 6, Pages 529-541Publisher
WILEY
DOI: 10.1002/wcms.1137
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Palladium catalyzed cross-coupling reactions are one of the most widely used class of transformation as shown by the Nobel prize awarded in 2010 to Heck, Negishi, and Suzuki. Computational chemistry has a long-standing partnership with organometallics catalysis, especially with palladium. But even in a largely explored field, novelties can emerge from interplay between experiments and theory. Recent advances grounded on computational chemistry have shown that cooperative effect can explain reactivities; that despite the large number of well-known Pd(0)/Pd(II) catalytic cycle, Pd(IV) is also a realistic intermediate in some cases; that noncovalent interactions can regulate selectivities. So, despite its wide use and recognition, palladium complexes are still full of surprises! (C) 2013 John Wiley & Sons, Ltd.
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