Journal
CHEMISTRY-A EUROPEAN JOURNAL
Volume 15, Issue 8, Pages 1909-1928Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.200802035
Keywords
allenes; cyclization; density functional calculations; gold; palladium
Categories
Funding
- DGI-MEC [CTQ2006-10292]
- Comunidad Autonoma de Madrid [CCG-07-UCM/PPQ-2308]
- Universidad Complutense de Madrid [GR74/07]
- MEC
Ask authors/readers for more resources
The gold-, palladium- and lanthanum-catalyzed oxycyclization reactions of azetidin-2-one-tethered gamma-allenol derivatives to a variety of fused enantiopure tetrahydrofurans, dihydropyrans, and tetrahydrooxepines have been developed experimentally (Part 1. accompanying paper). The mechanisms of these regiocontrolled metal-catalyzed heterocyclization reactions have now been computationally explored at the DFT level (Part 2). The energies of the reaction intermediates and transition states for different possible pathways have been calculated in various model systems very close to the real system. Additionally, we selected the La[N(SiH3)(2)](3) complex to simulate the lanthanide amide precatalyst species. The agreement of theoretically predicted and experimentally observed selectivities is very good in all cases
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available