- Insights into the Formation and Isomerization of the Benzene Metabolite Muconaldehyde and Related Molecules: Comparison of Computational and Experimental Studies of Simple, Benzo-Annelated, and Bridged 2,3-Epoxyoxepins
[作者:MORGAN JESSICA; GREENBERG ARTHUR,期刊:Journal of Organic Chemistry, 页码:4761-4768 , 文章类型: Article,,卷期:2010年75-14]
- 2,8-Dioxabicyclo[5.1.0]octa-3,5-diene ("2,3-epoxyoxepin") has been postulated as an intermediate in ring-opening metabolism of benzene. Density functional theory (B3LYP/6-31G*) is employed to study the activation and rea...
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