کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5417089 | 1506906 | 2010 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Effects of substitution on the effective molarity (EM) for five membered ring-closure reactions - A computational approach
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
DFT molecular orbital calculations of kinetic parameters for ring closing reactions of substituted 4-bromobutyl alcohols 1-5 and 4-bromobutyl amines 6-10 (Brown's system) indicate that accelerations in ring closing rate in both systems are largely the result of strain effects as opposed to the currently advanced proximity orientation. Furthermore, the calculated effective molarity (EM) values derived from the DFT data reveal that replacing the nitrogen (6-10, Brown's system) with an oxygen (1-5, alcoholic analog) results in a decrease in demands on directional flexibility to form 5-membered ring, thus enhancing the rate of the cyclization reaction. In the absence of experimental data the DFT approach could be utilized to predict effective molarities (EM) for intramolecular processes.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 939, Issues 1â3, 15 January 2010, Pages 69-74
Journal: Journal of Molecular Structure: THEOCHEM - Volume 939, Issues 1â3, 15 January 2010, Pages 69-74
نویسندگان
Rafik Karaman,