Evidence for isomerizing hydroformylation of butadiene. A combined experimental and computational study
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- 作者：Tapan Majia ; b ; Camina H. Mendisa ; b ; Ward H. Thompsona ; b ; wthompson@ku.edu" class="auth_mail" title="E-mail the corresponding author ; Jon A. Tungea ; b ; tunge@ku.edu" class="auth_mail" title="E-mail the corresponding author
- 关键词：Hydroformylation ; Carbonylation ; Alkene ; Isomerization ; Rhodium
- 刊名：Journal of Molecular Catalysis A: Chemical
- 出版年：2016
- 出版时间：1 December 2016
- 年：2016
- 卷：424
- 期：Complete
- 页码：145-152
- 全文大小：1238 K
文摘
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Study of one of the most selective hydroformylations of butadiene to adipaldehyde, which is industrially useful.
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The first experimental observation of phosphine rhodium-catalyzed isomerizing hydroformylation to form adipaldehyde.
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The selective formation of adipaldehyde from butadiene is due to standard hydroformylation and isomerizing hydroformylation.
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DFT calculations show the intermediates, transition states and energetics of the key alkene isomerization.
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Energy barriers for the formation of isomeric alkenes are similar.