کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5395434 | 1392238 | 2011 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical studies on the glucosidation mechanism of 6-(4-halophenyl)-3(2H)-pyridazinone
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
The glucosidation of 6-(4-halophenyl)-3(2H)-pyridazinone engenders two isomers, O-glucoside and N-glucoside. In order to find appropriate methods to obtain different glucosides, density functional theory (DFT) calculation at B3LYP/6-31G(d) level was employed to explore the mechanisms of two processes including Koenigs-Knorr reaction and phase-transfer catalysis reaction of 6-(4-halophenyl)-3(2H)-pyridazinone glucosidation. The calculation results reveal that both processes are SN2 reaction, in which O-glucosides are kinetic products and N-glucosides are thermodynamic products. That O-glucosides were main products in Koenigs-Knorr reaction is due to the assistance of sliver ions, which bond to 2-N of pyridazinone and prevent the transforming from O-glucosides to N-glucosides.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational and Theoretical Chemistry - Volume 963, Issue 1, January 2011, Pages 119-124
Journal: Computational and Theoretical Chemistry - Volume 963, Issue 1, January 2011, Pages 119-124
نویسندگان
Xiaoran Cao, Chengbu Liu, Yongjun Liu,