کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5419092 1506994 2006 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
A theoretical study on chemo- and regioselective Rh-catalyzed hydroformylation and hydrogenation of propyne
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
A theoretical study on chemo- and regioselective Rh-catalyzed hydroformylation and hydrogenation of propyne
چکیده انگلیسی

A comprehensive theoretical investigation on the mechanism of hydroformylation and hydrogenation of propyne catalyzed by the modified catalyst HRh(CO)2(PH3) is carried out employing a nonlocal density functional method (B3LYP). There are a number of possible pathways for this catalytic cycle. It comes to the conclusion from computation that the propyne insertion into Rh-H bond step is irreversible and thus the regioselectivity-limiting step for the whole catalytic cycle. The results from calculation indicate that the energy barrier for hydroformylation of propyne is obviously lower than that of hydrogenation, so hydroformylation of propyne could be easier than propyne hydrogenation. The main product is trans-butenal originated from hydroformylation and can be further hydrogenated to give birth to butanal at last.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 763, Issues 1–3, 28 April 2006, Pages 75-81
نویسندگان
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