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Theoretical study on copper-catalyzed reaction of hydrosilane, alkyne and carbon dioxide: A hydrocarboxylation or a hydrosilylation process ?
Zhao, Yi ; Liu, Yuxia ; Bi, Siwei ; Liu, Yongjun ; Bi, SW (reprint author), Qufu Normal Univ, Sch Chem & Chem Engn, Qufu 273165, Peoples R China.
2013-11-15
发表期刊JOURNAL OF ORGANOMETALLIC CHEMISTRY ; Zhao, Y; Liu, YX; Bi, SW; Liu, YJ.Theoretical study on copper-catalyzed reaction of hydrosilane, alkyne and carbon dioxide: A hydrocarboxylation or a hydrosilylation process ?,JOURNAL OF ORGANOMETALLIC CHEMISTRY,2013,745():166-172
摘要The hydrocarboxylation and hydrosilylation processes proposed in the copper-catalyzed reaction among carbon dioxide, diphenylacetylene and HSi(OEt)(3) were comparatively studied with the aid of density functional theory calculations. Our study is to explore why the reaction preferred a hydrocarboxylation rather than a hydrosilylation process. It was found that the sigma bond metathesis between Cu-C and H-Si involved in the hydrosilylation process had a significantly high reaction barrier in the presence of CO2 (47.4 kcal/mol). Instead, CO2 insertion and the subsequent s bond metathesis between Cu-O and H-Si involved in the hydrocarboxylation process were confirmed kinetically feasible, consistent with the experimental facts. (C) 2013 Elsevier B. V. All rights reserved.; The hydrocarboxylation and hydrosilylation processes proposed in the copper-catalyzed reaction among carbon dioxide, diphenylacetylene and HSi(OEt)(3) were comparatively studied with the aid of density functional theory calculations. Our study is to explore why the reaction preferred a hydrocarboxylation rather than a hydrosilylation process. It was found that the sigma bond metathesis between Cu-C and H-Si involved in the hydrosilylation process had a significantly high reaction barrier in the presence of CO2 (47.4 kcal/mol). Instead, CO2 insertion and the subsequent s bond metathesis between Cu-O and H-Si involved in the hydrocarboxylation process were confirmed kinetically feasible, consistent with the experimental facts. (C) 2013 Elsevier B. V. All rights reserved.
文献类型期刊论文
条目标识符http://210.75.249.4/handle/363003/16671
专题中国科学院西北高原生物研究所
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GB/T 7714
Zhao, Yi,Liu, Yuxia,Bi, Siwei,et al. Theoretical study on copper-catalyzed reaction of hydrosilane, alkyne and carbon dioxide: A hydrocarboxylation or a hydrosilylation process ?[J]. JOURNAL OF ORGANOMETALLIC CHEMISTRY, Zhao, Y; Liu, YX; Bi, SW; Liu, YJ.Theoretical study on copper-catalyzed reaction of hydrosilane, alkyne and carbon dioxide: A hydrocarboxylation or a hydrosilylation process ?,JOURNAL OF ORGANOMETALLIC CHEMISTRY,2013,745():166-172,2013.
APA Zhao, Yi,Liu, Yuxia,Bi, Siwei,Liu, Yongjun,&Bi, SW .(2013).Theoretical study on copper-catalyzed reaction of hydrosilane, alkyne and carbon dioxide: A hydrocarboxylation or a hydrosilylation process ?.JOURNAL OF ORGANOMETALLIC CHEMISTRY.
MLA Zhao, Yi,et al."Theoretical study on copper-catalyzed reaction of hydrosilane, alkyne and carbon dioxide: A hydrocarboxylation or a hydrosilylation process ?".JOURNAL OF ORGANOMETALLIC CHEMISTRY (2013).
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