Fig. 5: The holistic elementary reaction networks of potential routes for the hydromethoxycarbonylation reaction are based on DFT calculations. | Nature Communications

Fig. 5: The holistic elementary reaction networks of potential routes for the hydromethoxycarbonylation reaction are based on DFT calculations.

From: Ambient-pressure alkoxycarbonylation for sustainable synthesis of ester

Fig. 5

Four potential reaction routes to produce esters: ① styrene carbonylation (styrene + CO), ② styrene methoxylation (styrene + *OCH3), ③ styrene hydrogenation (styrene + *H), and ④ methoxycarbonyl pathway (CO + *OCH3). The energy barriers and enthalpy changes of each elementary step have been calculated and marked. The structures of the key intermediates are shown in Supplementary Fig. 14.

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