A theoretical study on the hydrolysis mechanism of carbon disulfide.

  title={A theoretical study on the hydrolysis mechanism of carbon disulfide.},
  author={Lixia Ling and Riguang Zhang and Peide Han and Baojun Wang},
  journal={Journal of molecular modeling},
  volume={18 4},
The hydrolysis mechanism of CS(2) was studied using density functional theory. By analyzing the structures of the reactant, transition states, intermediates, and products, it can be concluded that the hydrolysis of CS(2) occurs via two mechanisms, one of which is a two-step mechanism (CS(2) first reacts with an H(2)O, leading to the formation of the intermediate COS, then COS reacts with another H(2)O, resulting in the formation of H(2)S and CO(2)). The other is a one-step mechanism, where CS(2… CONTINUE READING

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