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
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Theoretical studies of samarium carbenoid promoted cyclopropanation reaction with allylic alcohol on the reaction pathways
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 1–3, 15 June 2008, Pages 66-71
نویسندگان
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