期刊
JOURNAL OF ORGANIC CHEMISTRY
卷 75, 期 21, 页码 7322-7331出版社
AMER CHEMICAL SOC
DOI: 10.1021/jo101590t
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资金
- University of Queensland (Centre for Computational Molecular Science)
- Australian Research Council [LE0882357]
- Australian Research Council [LE0882357] Funding Source: Australian Research Council
An extensive density functional theory (DFT, M05-2X) investigation has been performed on the zinc carbenoid-mediated homologation reaction of beta-keto esters. The mechanistic existence of a classical donor-acceptor cyclopropane intermediate was probed to test the traditional school of thought regarding these systems. Calculations of the carbenoid insertion step, following enolate formation, unmasked two possible pathways. Pathway B was shown to explain the proposed, but spectroscopically unobservable donor acceptor cyclopropane intermediate, while the second (pathway A) reveals an alternative to the classical intermediate in that a cyclopropane transition state leads to product.
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