Annular-addition of Methylenecyclopropanes with 1,3-Dicarbonyl Compounds free radical: a DFT Study

Zhang Baohui; Li Ming; Li Ying; Wang Silei; Fu Dan

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Annular-addition of Methylenecyclopropanes with 1,3-Dicarbonyl Compounds free radical: a DFT Study

Zhang Baohui 1 * #,Li Ming 1,Li Ying 2,Wang Silei 1,Fu Dan 1

1.School of Chemistry and Chemical Engineering, Southwest University

2.School of Chemistry and Chemical Engineering- Southwest University

*Correspondence author

#Submitted by

Subject:

Funding: 教育部科学技术重点项目（No.104263）

Opened online:28 June 2006

Accepted by: none

Citation: Zhang Baohui,Li Ming,Li Ying.Annular-addition of Methylenecyclopropanes with 1,3-Dicarbonyl Compounds free radical: a DFT Study[OL]. [28 June 2006] http://en.paper.edu.cn/en_releasepaper/content/7371

In the present work, the density functional theory (DFT) is employed to study the mechanism of the annular-addition of methylenecyclopropanes (MCPs) with 1,3-dicanbonyl compounds free radical. All the predicted intermediates and the transition states are optimized completely at the B3LYP/6-311G(d,p) level. As shown, this annular-addition process is endothermic. The chiral-determining step is the formation of the chiral free radical complexes. The dominant products predicted in theoretically are the derivates of pyran.

Keywords:亚甲基环丙烷，不对称环加成，密度泛函，反应机理

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