کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5416349 | 1506890 | 2010 | 4 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
DFT study on the electrophilic transannular addition reaction of bromine to tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-diene
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Full geometric optimization of tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-diene (TCDD) has been done by DFT/B3LYP methods and the structure of the molecule was investigated. The double bonds of TCDD molecule are endo-pyramidalized. The cationic intermediates and products obtained as a result of the addition reaction have been studied using B3LYP/6-311G(d,p) and B3LYP/6-311+G(d,p) methods. The bridged bromonium cation isomerised into the more stable N- and U-type cations and the difference between the stability of these cations is small. The N- and U-type reaction products are obtained as a result of the reaction which takes place over the cations in question. Although the U-type cation was 0.68 kcal molâ1 more stable than the N-type cation, the U-type product was 0.71 kcal molâ1 more stable than the N-type product.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 955, Issues 1â3, 15 September 2010, Pages 130-133
Journal: Journal of Molecular Structure: THEOCHEM - Volume 955, Issues 1â3, 15 September 2010, Pages 130-133
نویسندگان
Rza Abbasoglu, Yaprak AÅamaz, Abel Magerramov, Elman Mamedov,