کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5418455 1506996 2006 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
DFT study of the selectivity of anomers in the Hilbert-Johnson reaction
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
DFT study of the selectivity of anomers in the Hilbert-Johnson reaction
چکیده انگلیسی
The selectivity of α- and β-anomer in the Hilbert-Johnson reaction was studied by means of density functional theory (DFT) method. A new possible reaction pathway is proposed. The calculations further indicate that the proposed pathway is more preferable than the other two typical ones. In addition, quantum mechanical calculations were employed to study the solvent effect on the stability of the intermediates and the ratio of the diastereomers, which could be used to predict the ratio of two anomers expected from the proposed pathway. Furthermore, the experimentally determined products' ratio was compared to theoretical predictions and the experimental results are in good accordance with the predicted outcomes.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 761, Issues 1–3, 17 March 2006, Pages 39-43
نویسندگان
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