Jäger C, Hennemann M, Clark T (2009)
Publication Status: Published
Publication Type: Journal article
Publication year: 2009
Publisher: Wiley-VCH Verlag
Book Volume: 15
Pages Range: 2425-2433
Journal Issue: 10
Density-functional theory (DFT) and ab initio calculations have been used to investigate the effect of a complexed lithium cation on the radical-clock rearrangement of the 2-norcaranyl radical to the 3-cyclohexenylmethyl radical. As found earlier for ring-closing radical clocks, complexation with a metal ion leads to it significant lowering of the barrier to rearrangement. DFT calculations on a model for the norcaranyl clock in cytochrome P450 confirm the two-state reactivity proposal of Shaik et al. and indicate that the porphyrin exerts little or no electrostatic effect on the rearrangement barrier.
APA:
Jäger, C., Hennemann, M., & Clark, T. (2009). The Effect of a Complexed Lithium Cation on a Norcarane-Based Radical Clock. Chemistry - A European Journal, 15(10), 2425-2433. https://doi.org/10.1002/chem.200801076
MLA:
Jäger, Christof, Matthias Hennemann, and Timothy Clark. "The Effect of a Complexed Lithium Cation on a Norcarane-Based Radical Clock." Chemistry - A European Journal 15.10 (2009): 2425-2433.
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