کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9590564 | 1507004 | 2005 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Quantum investigation on the mechanism of isomerization of 1-butylene catalyzed by Rh-complex
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
The mechanism of 1-butylene isomerization is studied by means of the density functional theory (DFT). As shown, the isomerization of 1-butylene goes mainly through coordination of 1-butylenen to the catalyst, insertion of the C1-C2 bond into the Rh-H bond, elimination of β-hydrogen, and dissociation of isomerized products. The C1-C2 bond insertion and the β-hydrogen elimination are accomplished through four-membered transition states consisted of H, Rh, and two C atoms. The rate-determining step for the catalytic cycle is the elimination of β-hydrogen. Trans-2-butylene is the preferred product and the selectivity for trans-2-butylene is kinetically and thermodynamically controlled.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 731, Issues 1â3, 24 October 2005, Pages 139-147
Journal: Journal of Molecular Structure: THEOCHEM - Volume 731, Issues 1â3, 24 October 2005, Pages 139-147
نویسندگان
Xiaoling Luo, Dianyong Tang, Ming Li,