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Citation: Xue Shilei, Guo Hungyou, Cao Weiliang, Wang Zuoxin. THEORETICAL STUDIES ON HYDROGEN ACTIVATION IN THE HYDROFORMYLATION OF OLEFINS WITH COBALT CARBONYL AS CATALYST Ⅰ. The additive-oxidation of hydrogen on RCOCo (CO)₃[J]. Acta Physico-Chimica Sinica, ;1989, 5(06): 670-676. doi: 10.3866/PKU.WHXB19890606 shu

THEORETICAL STUDIES ON HYDROGEN ACTIVATION IN THE HYDROFORMYLATION OF OLEFINS WITH COBALT CARBONYL AS CATALYST Ⅰ. The additive-oxidation of hydrogen on RCOCo (CO)₃

1.
Department of Applied Chemistry; Beijing Institute of Chemical Technology

Received Date: 8 June 1988
Available Online: 15 December 1989

The additive-oxidation of hydrogen in olefin hydroformylation catalyzed by cobalt carbonyl has been studied by using the ASED-MO mothod,in which the quantum chemical calculation was employed to the investigation the molecular geometries of reactants and products, as well as the energy variations with the proceeding of reaction.
From the calculated results, we have proposed that two reactive pathway be suitable for the reaction. The energy surfaces for both pathways were obtained respectively, and then the reaction process has been further disscussed in the light of calculating results.
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THEORETICAL STUDIES ON HYDROGEN ACTIVATION IN THE HYDROFORMYLATION OF OLEFINS WITH COBALT CARBONYL AS CATALYST Ⅰ. The additive-oxidation of hydrogen on RCOCo (CO)3

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通讯作者: 陈斌, bchen63@163.com

THEORETICAL STUDIES ON HYDROGEN ACTIVATION IN THE HYDROFORMYLATION OF OLEFINS WITH COBALT CARBONYL AS CATALYST Ⅰ. The additive-oxidation of hydrogen on RCOCo (CO)₃