INOR 19 |
| Cross-coupling palladium-catalyzed reactions have multistep complex mechanisms, that have been in part clarified with the help of computational chemistry in recent years. However, the frequently present phosphine ligands have been usually modeled as PH3 or PMe3 in these theoretical studies. The steric effect of the substituents has been introduced in some cases through ONIOM approaches, but the electronic effect of phosphine substituents has been mostly neglected. We revise the topic in this communication with a computational study of the reaction of Pd(PR3)n catalysts with Me-X substrates, representative of alkyl systems involving sp3 carbon centers. Our DFT study shows that the nature of the R group can critically affect the reaction mechanism. |
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Theoretical and Computational Chemistry
9:00 AM-11:20 AM, Sunday, August 19, 2007 BCEC -- 203, Oral
Division of Inorganic Chemistry |