کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9590729 | 1507020 | 2005 | 10 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Computational experiment on hydroformylation and hydrogenation of ethyne catalyzed by Rh complex: a competitive study
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
A comprehensive theoretical investigation on the mechanism of hydroformylation and hydrogenation of ethyne by the rhodium catalyst at employing a nonlocal density functional method (B3LYP) and Møller-Plesset correlation energy correction at second-order, MP2 level independently. We have explored all critical elementary steps for the whole catalytic cycle, namely, the hydrogenation and hydroformylation of ethyne. There were a number of possible pathways for this catalytic cycle, originating from the ethyne association with catalyst. It came to the conclusion from computation that the acetenyl insertion into Rh-H bond was irreversible and the rate-limiting step for the whole catalytic cycle. It indicated that the energy barrier for hydrogenation of ethyne was obviously lower than that for hydroformylation so hydrogenation of ethyne could be easier than ethyne hydroformylation. The main product was olefin from hydrogenation that can be further hydroformylation to give birth to propanaldehyde at last. The other product was acrolein from hydroformylation.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 714, Issues 2â3, 14 February 2005, Pages 179-188
Journal: Journal of Molecular Structure: THEOCHEM - Volume 714, Issues 2â3, 14 February 2005, Pages 179-188
نویسندگان
Xiaoling Luo, Dianyong Tang, Ming Li,