期刊
JOURNAL OF ORGANIC CHEMISTRY
卷 79, 期 3, 页码 1280-1288出版社
AMER CHEMICAL SOC
DOI: 10.1021/jo402702m
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资金
- Swedish Research Council [2010-5026]
- Hagberg foundation
- National Science Foundation [CHE-1011771]
- Swedish National Infrastructure for Computing (SNIC) [025/12-10]
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [1011771] Funding Source: National Science Foundation
The base-catalyzed dehydration of benzene cis-1,2-dihydrodiols is driven by formation of an aromatic product as well as intermediates potentially stabilized by hyperaromaticity. Experiments exhibit surprising shifts in isotope effects, indicating an unusual mechanistic balance on the E2-E1cB continuum. In this study, both land 2-dimensional free energy surfaces are generated for these compounds with various substituents, using density functional theory and a mixed implicit/explicit solvation model. The computational data help unravel hidden intermediates along the reaction coordinate and provide a novel conceptual framework for distinguishing between competing pathways in this and any other system with borderline reaction mechanisms.
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