کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5418945 | 1506963 | 2007 | 12 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Keto-enol tautomerization of cyanuric acid in the gas phase and in water and methanol
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Keto-enol tautomerization of cyanuric acid in the gas phase and in water and methanol Keto-enol tautomerization of cyanuric acid in the gas phase and in water and methanol](/preview/png/5418945.png)
چکیده انگلیسی
The keto-enol tautomerism of cyanuric acid, both in the gas phase and in water and methanol, has been studied at the B3LYP/aug-cc-pvDZ level of theory in this paper. The harmonic frequencies of all the structures are calculated. The results show that the transition states of the tautomerism are four-membered ring conformations in gas phase, whereas six-membered ring conformations in water and methanol. In the first proton transfer, the activation energy ÎE# is 69.9 and 62.0Â kJ/mol for water and methanol, respectively, which is much lower than that in gas phase (189.7Â kJ/mol). Water and methanol molecules produce an important catalytic effect in the tautomerism, especially for methanol system. The AIM and NBO analyses show that there exists an H-bonding complex between the cyanuric acid and the water (methanol). By viewpoints of the reaction enthalpy and reaction rate, keto-enol tautomerism in water and methanol systems is easier than that in gas phase. The keto-enol tautomerisms are endothermic both in gas phase and in water and methanol, so the enol forms are less stable than the keto ones.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 816, Issues 1â3, 20 August 2007, Pages 125-136
Journal: Journal of Molecular Structure: THEOCHEM - Volume 816, Issues 1â3, 20 August 2007, Pages 125-136
نویسندگان
Xiaoqin Liang, Xuemei Pu, Hongwei Zhou, Ning-Bew Wong, Anmin Tian,