Pentalenene formation mechanisms redux

descriptionPublicationkeyboard_double_arrow_right Article 01 Jan 2014 English Publisher:Royal Society of Chemistry (RSC)Journal:Org. Biomol. Chem., volume 12, pages 887-894 (issn: 1477-0520, eissn: 1477-0539,

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Authors: Michael W, Lodewyk; Dan, Willenbring; Dean J, Tantillo;

doi: 10.1039/c3ob42005a

pmid: 24326700

Pentalenene formation mechanisms redux

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Abstract

Quantum chemical calculations are used to assess various means of lowering the barrier for the dyotropic rearrangement previously proposed to occur during the carbocation rearrangement process promoted by pentalenene synthase. Several means of lowering this barrier, including a stepwise pathway for dyotropic rearrangement, are uncovered.

Related Organizations

University of California, Davis
United States

Keywords

Models, Molecular, Molecular Conformation, Quantum Theory, Cyclopentanes, Oxidation-Reduction

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