کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5417997 | 1506959 | 2007 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical study on the intramolecular proton transfer reactions of 3-methyl-5-hydroxyisoxazole and its water complexes
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The optimized structures and proton transfer reactions of 3-methyl-5-hydroxyisoxazole and its water complexes (3-M-5-HIO · (H2O)n · (n = 0-3)) were computed at B3LYP and MP2 theoretical level. The results indicates that 3-M-5-HIO has four isomers (Ecis, Etrans, K1 and K2), and the keto tautomer, and K2 is the most stable isomer in the gas phase. Hydrogen bonding between 3-M-5-HIO and the water molecules can dramatically lower the barrier by the concerted transfer mechanism. Ecis · (H2O)3 â K1 · (H2O)3 and Ecis · (H2O)2 â K2 · (H2O)2 is found to be very efficient. Comparing with the proton transfer mechanism of 5-HIO shows that the methyl substitution prevents the intramolecular proton transfer.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 820, Issues 1â3, 15 October 2007, Pages 107-111
Journal: Journal of Molecular Structure: THEOCHEM - Volume 820, Issues 1â3, 15 October 2007, Pages 107-111
نویسندگان
Yufang Ma, Kemei Pei, Xuming Zheng,