Ab Initio MO Studies on the Reaction Mechanism for Carbonyl Insertion Catalyzed by Carbonyl Cobalt Complex  

作　　者：LEI Ming FENG Wen-lin and XU Zhen-feng (Department of Applied Chemistry, Beijing University of Chemical Technology,Beijing 100029, P. R. China Department of Chemistry, Beijing Normal University, Beijing 100875, P. R. China) 

出　　处：《Chemical Research in Chinese Universities》2000年第1期31-35,共5页高等学校化学研究（英文版）

摘　　要：Ab initio method, under the effective core potential(ECP) approximation at HF/LANL2DZ level, has been employed to study the reaction mechanism of the carbonyl insertion of olefin hydroformylation catalyzed by a carbonyl cobalt HCo(CO)_3. The two reaction paths have been discussed. The calculated potential energy barriers for the carbonyl migration and the ethyl group migration are 105. 0 kJ/mol and 39. 17 kJ/mol, respectively. The results indicate that the reaction path via ethyl migration is more energetically favorable than that via carbonyl insertion.Ab initio method, under the effective core potential(ECP) approximation at HF/LANL2DZ level, has been employed to study the reaction mechanism of the carbonyl insertion of olefin hydroformylation catalyzed by a carbonyl cobalt HCo(CO)_3. The two reaction paths have been discussed. The calculated potential energy barriers for the carbonyl migration and the ethyl group migration are 105. 0 kJ/mol and 39. 17 kJ/mol, respectively. The results indicate that the reaction path via ethyl migration is more energetically favorable than that via carbonyl insertion.

关 键 词：Carbonyl Cobalt HYDROFORMYLATION Ab initio method Effective core potential 

分 类 号：O643[理学—物理化学]