کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
9591509 1507003 2005 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Myers-Saito and Schmittel cyclizations of enyne-(hetero)-1,2,3-trienes: A DFT study on the structure-reactivity relationship
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Myers-Saito and Schmittel cyclizations of enyne-(hetero)-1,2,3-trienes: A DFT study on the structure-reactivity relationship
چکیده انگلیسی
The Myers-Saito (C2-C7) cyclization and the alternative Schmittel (C2-C6) cyclization of enyne-1,2,3-triene 1R and its hetero analogues 2R-5R were investigated by using pure density functional theory method (BPW91) in connection with the 6-311G(d, p) basis set. It has been shown that heteroatom-containing reactants lower significantly reaction barriers for both cyclization modes and reduce the difference between the barrier of the C2-C7 cyclization mode and that of the C2-C6 one. The Myers-Saito cyclization of 4R is associated with the smallest reaction barrier and the highest exothermicity. Whereas the Schmittel cyclization of 4R is exothermic, all the others are predicted to be endothermic.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 732, Issues 1–3, 1 November 2005, Pages 233-238
نویسندگان
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