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On the Mechanism of (PCP)Ir-Catalyzed Acceptorless Dehydrogenation of Alkanes: A Combined Computational and Experimental Study

✍ Scribed by Krogh-Jespersen, Karsten; Czerw, Margaret; Summa, Nadine; Renkema, Kenton B.; Achord, Patrick D.; Goldman, Alan S.


Book ID
126051680
Publisher
American Chemical Society
Year
2002
Tongue
English
Weight
205 KB
Volume
124
Category
Article
ISSN
0002-7863

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πŸ“œ SIMILAR VOLUMES


Computational and experimental studies o
✍ Karsten Krogh-Jespersen; Margaret Czerw; Alan S. Goldman πŸ“‚ Article πŸ“… 2002 πŸ› Elsevier Science 🌐 English βš– 297 KB

PCP)IrH 2 efficiently catalyzes the "acceptorless" dehydrogenation of alkanes. The key step in the reaction cycle is calculated (DFT/B3LYP) to be dissociative loss of H 2 to afford an Ir(I) intermediate; this conclusion is supported by experimental results.

On the Mechanism and Stereoselectivity o
✍ Michael BΓΌhl; Frank Terstegen; Frank LΓΆffler; Bernd Meynhardt; Stefanie Kierse; πŸ“‚ Article πŸ“… 2001 πŸ› John Wiley and Sons 🌐 English βš– 420 KB πŸ‘ 2 views

The mechanism of copper(I)-catalyzed olefin cyclopropanation with diazomethanes has been studied at the BP86/AE1 level of density-functional theory. For the model system Cu(diazabutadiene) + + ethene + diazomethane, copper carbene complexes are confirmed as viable intermediates, with rate-determinin