کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
52427 | 46874 | 2007 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Alkylation of the toluene methyl group: A DFT study
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی شیمی
کاتالیزور
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Alkylation of the methyl group of toluene was modeled at the B3LYP/6-311++G∗∗ level. In the presence of Na2; the model basic catalyst, the methyl group is more active for the Na/H exchange than the H atoms at the aromatic ring. The PhCH2Na molecule formed is next alkylated by ethene to produce PhC3H6Na. This needs a 30 kcal/mol barrier to be overcome. Finally, the Na/H exchange between PhC3H6Na and (unreacted) toluene molecules proceeds through a 18 kcal/mol barrier and ca. 10 kcal/mol is released. The study has confirmed the basic alkylation scheme proposed by Pines, Vesely, and Ipatieff more than 50 years ago.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Catalysis Communications - Volume 8, Issue 9, September 2007, Pages 1354–1360
Journal: Catalysis Communications - Volume 8, Issue 9, September 2007, Pages 1354–1360
نویسندگان
Sławomir Ostrowski, Jan Cz. Dobrowolski, Jacek Kijeński,