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Science in China Series B: Chemistry

, Volume 44, Issue 5, pp 465–472 | Cite as

Ab initio study on the mechanism of rhodium-complexcatalyzed carbonylation of methanol to acetic acid

  • Ming Lei
  • Wenlin Feng
  • Maorong Hao
  • Yongqiang Ji
  • Zhenfeng Xu
Article
  • 55 Downloads

Abstract

The whole catalytic cycle of the carbonylation of methanol to acetic acid catalyzed by Rh complex is theoretically studied. All structural geometries of reactant, intermediates, transition states and product are optimized at HF/LANL2DZ level under the ECP approximation. The potential energy profiles for elementary reactions of carbonylation are calculated respectively. The transition states are further confirmed by having one and only one imaginary vibrational frequency. The results indicate that the activation energy values of CHin3I oxidative addition, carbonyl insertion and CH3COI reductive elimination fundamental steps are 216.03, 128.10 and 126.55 kJ/mol, respectively; and that the CH3I oxidative addition step is predicted to be the rate-determining one.

Keywords

rhodium complex carbonylation ab initio method effective core potential 

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Copyright information

© Science in China Press 2001

Authors and Affiliations

  • Ming Lei
    • 1
  • Wenlin Feng
    • 1
  • Maorong Hao
    • 1
  • Yongqiang Ji
    • 1
  • Zhenfeng Xu
    • 1
  1. 1.Department of Chemistry, Faculty of ScienceBeijing University of Chemical TechnologyBeijingChina

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