Theoretical Study on the Mechanisms of Some Elementary Reactions Catalyzed by Modified Carbonyl Cobalt

Chem. J. Chinese Universities ›› 2001, Vol. 22 ›› Issue (3): 455.

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Theoretical Study on the Mechanisms of Some Elementary Reactions Catalyzed by Modified Carbonyl Cobalt

LEI Ming¹, FENG Wen-Lin², XU Zhen-Feng¹, XU Heng-Lian³

1. Department of Applied Chemistry, Beijing University of Chemical Technology, Beijing 100029, China;
2. Department of Chemistry, Beijing Normal University, Beijing 100875, China;
3. Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, China

Received:1999-11-30 Online:2001-03-24 Published:2001-03-24

Abstract

Abstract: All structural geometries of intermediates, transition states and product are optimized at HF/LANL2DZlevel 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, H₂ 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, H₂ oxidative addition and aldehyde reductive elimination are 54.02, 134.02 and 43.44 kJ/mol, respectively.

Key words: Modified carbonyl cobalt, Organic phosphorus ligand, Hydroformylation, Ab initio method, Effective core potential

CLC Number:

O641

TrendMD:

LEI Ming, FENG Wen-Lin, XU Zhen-Feng, XU Heng-Lian . Theoretical Study on the Mechanisms of Some Elementary Reactions Catalyzed by Modified Carbonyl Cobalt[J]. Chem. J. Chinese Universities, 2001, 22(3): 455.

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Theoretical Study on the Mechanisms of Some Elementary Reactions Catalyzed by Modified Carbonyl Cobalt

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