Theoretical study on the mechanisms of some elementary reactions catalyzed by modified carbonyl cobalt
Data(s) |
2001
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Resumo |
All structural geometries of intermediates, transition states and product are, optimized at HF/ LANL2DZ level under the effective core potential approximation. The potential energy profile for some elementary reactions of hydroformylation catalyzed by Co-2(CO)(6)(PH3)(2), consisting of carbonyl insertion, H-2 oxidative addition and aldehyde reductive elimination, are calculated, The transition states are further confirmed by having one and only one imaginary vibrational frequency, The activation energies of carbonyl insertion, H-2 oxidative addition and aldehyde reductive elimination are 54, 02, 134, 02 and 43. 44 kJ/mol, respectively. |
Identificador | |
Idioma(s) |
中文 |
Fonte |
Lei M;Feng WL;Xu ZF;Xu HL.Theoretical study on the mechanisms of some elementary reactions catalyzed by modified carbonyl cobalt,CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,2001,22(3):455-459 |
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期刊论文 |