کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5418602 1506960 2007 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Towards assessing the aromaticity of the Diels-Alder transition state
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Towards assessing the aromaticity of the Diels-Alder transition state
چکیده انگلیسی
The symmetry of the Diels-Alder transition state depends on the interplay of orbital interactions, aromaticity, which favors a Cs structure, and strain, which tends to break symmetry. Twenty Diels-Alder reactions are examined at MP4SDTQ/6-312G(d)//B3LYP/6-31G(d). The substituents utilized are alkyl groups in order to minimize the effect of orbital interactions. The underlying assumptions are examined and appropriate caveats discussed. These computations provide, as a first approximation, an estimate of 10 kcal mol−1 for the aromatic stabilization energy in the Diels-Alder TS.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 819, Issues 1–3, 1 October 2007, Pages 72-78
نویسندگان
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