کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9590516 | 1507002 | 2005 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Enone-dienol tautomerism of but-2-enal and substituent effect: A theoretical study
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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 effect of substituents on the enone-dienol tautomerism of but-2-enal by [1,5]-H shift has been investigated systematically. All stationary point structures and energies of substituted but-2-enal are obtained at the levels of B3LYP/6-31G* and B3LYP/6-311++G(d,p). It is shown that the substituents in the 2-substituted series exert more significant effects on the relative energies of dienol with respect to enone and the energy barriers for enolization than those in the 3- or 4-substituted series. In general, the relative energies and energy barriers could be reduced by the electron-withdrawing substituents BH2, CN, NO, since the structure of dienol and the corresponding transition state could be stabilized more than those of enone, but increased by the electron-donating substituents in the order NH2
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 755, Issues 1â3, 30 November 2005, Pages 31-37
Journal: Journal of Molecular Structure: THEOCHEM - Volume 755, Issues 1â3, 30 November 2005, Pages 31-37
نویسندگان
Yan-Hua Wang, Jian-Wei Zou, Bing Zhang, Yun-Xiang Lu, Hai-Xiao Jin, Qing-Sen Yu,