2022
DOI: 10.21203/rs.3.rs-1165681/v1
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New insights on the theoretical study of hydrolysis mechanism of carbon disulfide (CS2) at low temperature: A density functional theory study

Abstract: Density functional theory (DFT) is used to investigate the two-step hydrolysis mechanism of CS2. By optimizing the structure of reactants, intermediates, transition states, and products, the conclusion shows that the first step of CS2 (CS2 reacts with H2O first to form COS intermediate); The second step (COS intermediate reacts with H2O to form H2S and CO2). Therefore, hydrogen migration is crucial to the mechanism of CS2 hydrolysis. In the first step of the reaction, the rate-determining step in both the sing… Show more

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