کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5418184 | 1506943 | 2008 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical studies of samarium carbenoid promoted cyclopropanation reaction with allylic alcohol on the reaction pathways
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
The density functional theory was employed to investigate the mechanism for the cyclopropanation reactions of samarium carbenoid with an allylic alcohol. Seven competitive reaction pathways were investigated. Analysis of the calculated results shows that the models 4 and 6 have relatively low reaction barriers which suggested that the deprotonation of allylic alcohol promoted by CH3SmCH2I plays a significant important role in the cyclopropanation reaction via a samarium carbenoid. The methylene transfer and carbometalation pathways are involved in both intermolecular and intramolecular reaction pathways. On the basis of the energetics of the reaction pathways, the methylene transfer pathway is favored over the carbometalation pathway in the whole reactions. Our computational results are in good agreement with the experimental results performed by G.A. Molander and L.S. Harring.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 858, Issues 1â3, 15 June 2008, Pages 66-71
Journal: Journal of Molecular Structure: THEOCHEM - Volume 858, Issues 1â3, 15 June 2008, Pages 66-71
نویسندگان
Fanfu Meng, Xianfang Xu, Xiuhui Liu, Shaohua Zhang, Xiaoquan Lu,