کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1256487 | 971478 | 2008 | 4 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
DFT study on mechanism of the classical Biginelli reaction
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی (عمومی)
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The condensation of benzaldehyde, urea, and ethyl acetoacetate according to the procedure described by Biginelli was investigated at the B3LYP/6-31G(d), B3LYP/6-31+G(d,p), and B3LYP/6-311+G(3df,2p)//B3LYP/6-31+G(d,p) levels to explore the reaction mechanism. According to the mechanism proposed by Kappe, structures of five intermediates were optimized and four transition states were found. The calculation results proved that the mechanism proposed by Kappe is right.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chinese Chemical Letters - Volume 19, Issue 3, March 2008, Pages 375–378
Journal: Chinese Chemical Letters - Volume 19, Issue 3, March 2008, Pages 375–378
نویسندگان
Jin Guang Ma, Ji Ming Zhang, Hai Hui Jiang, Wan Yong Ma, Jian Hua Zhou,