Theoretical Study on Mechanism of Hydroformylation of Ethene Catalyzed by a Heterobimetall

Theoretical Study on Mechanism of Hydroformylation of Ethene Catalyzed by a

Heterobimetallic Rh(I)-Cr Complex

TANG Dianyong;ZHANG Yuanqin;HU Changwei

【期刊名称】《中国化学（英文版）》 【年(卷),期】2009(027)001

【摘要】The mechanism of ethene hydroformylation catalyzed by a heterobimetallic

complex

HRh(CO)(PH3)(μ-PH2)2-Cr(CO)4

was

investigated by density functional theory (DFT). Both the associative and dissociative mechanisms were studied, and the results were compared. It was found that the introduction of Cr(CO)4 moiety did not remodel the mechanism of hydroformylation of simple alkenes. The dissociative mechanism is predominant. The carbonyl insertion is the rate-limiting step for the whole catalytic cycle with a free energy barrier of 91.15 kJ/mol at 298.15 K and 101.325 kPa. The aldehyde elimination step was predicted to be irreversible. These results are in good agree-ment with the previous theoretical and experimental studies. 【总页数】7页(81-87) 【关键词】

【作者】TANG Dianyong;ZHANG Yuanqin;HU Changwei

【作者单位】College of Chemistry and Life Science,Leshan Teacher's College,Leshan,Sichuan 614004,China;College of Chemistry and Life