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The mechanisms of the reaction of CO inserting into the CH bond of furane/thiofuran through the anionic magnesium–CO2 complex [ClMg(η2-O2C)]− as a reaction catalyst are investigated using the second-order Møller-Plesset (MP2), and the polarized continuum model (PCM) is applied to simulate the solvent effects. Calculated results show that the insertion reaction route includes three steps: (i) the dehydrogenation...
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