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  5. Theoretical Study on Cyclopropanation of endo-Dicyclopentadiene with Zinc Carbenoids: Effects of Sol

Theoretical Study on Cyclopropanation of endo-Dicyclopentadiene with Zinc Carbenoids: Effects of Sol

来源 :International Conference on Theoretical and High Performance | 被引量 : 0次 | 上传用户：cuixy3
【摘 要】
：
A computational study using M06 method1,2 on the cyclopropanation of endo-dicyclopentadiene with Simmons-Smith zinc carbenoids is reported.Each channel proceeds via the methylene-transfer mechanism.Th
【作 者】
：
Ren Feng Ji-Jun Zou Xiangwen Zhang Li Wang Haitao Zhao 
【机 构】
：
Key Laboratory for Green Chemical and Technology, School of Chemical Engineering and Technology, Tia
【出 处】
：
International Conference on Theoretical and High Performance
【发表日期】
：
2013年4期
【关键词】
：
mechanism M06 method Simmons-Smith reaction zinc carbenoids PCM solvent effect 
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　　A computational study using M06 method1,2 on the cyclopropanation of endo-dicyclopentadiene with Simmons-Smith zinc carbenoids is reported.Each channel proceeds via the methylene-transfer mechanism.The channels with IZnCH2I attacking the double bonds from the exo-face have much lower barrier (about 16.17-18.43 kcal/mol) in gas phase, compared with the channels from the endo-face (21.80-31.13 kcal/mol).
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