کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
56034 47070 2011 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Allylic oxidation of cyclohexene catalyzed by manganese porphyrins: DFT studies
موضوعات مرتبط
مهندسی و علوم پایه مهندسی شیمی کاتالیزور
پیش نمایش صفحه اول مقاله
Allylic oxidation of cyclohexene catalyzed by manganese porphyrins: DFT studies
چکیده انگلیسی

The present paper summarizes density functional theory studies on hydroxylation of cyclohexene catalyzed by manganese oxo porphyrin. The reaction is preceded by the physisorption of the substrate over the catalyst molecule at the distance of 2.18 Å. Next, a hydrogen atom form the C–H bond is abstracted by the catalyst oxo group and the cyclohexene radical is readily bound to the OH group formed at a catalyst active site. Formation of alcohol requires spin crossing on the reaction pathway. Present studies show that alcohol is formed on the catalyst active site via oxygen rebound mechanism without the cyclohexene radical dissociation. Results are compared with the data obtained earlier for epoxidation. The intermediate structures, found for both pathways, clearly indicate that each may lead to only one reaction product.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Catalysis Today - Volume 169, Issue 1, 1 July 2011, Pages 10–15
نویسندگان
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