Theoretical analysis and evaluation of reaction routes by "three-parameter difference".

ABSTRACT: How to choose a high-efficiency, green and inherent safety synthetic route is an important issue for the development of the chemical industry. "Three-parameter difference" is a complex parameter with the calculation of Gibbs free energy, atom utilization and inherent safety index, and can be used to comprehensively evaluate the thermodynamic feasibility, greenness and safety of chemical reactions. This parameter has been proposed and established, but the reliability has not been determined. In this study, the parameter has been corrected to make it more universal. It was calculated and studied in the synthesis of dimethyl carbonate and toluene diisocyanate, separately. The results showed that the reaction pathways for synthesizing dimethyl carbonate from the gas-phase oxidative carbonylati

SUBMITTER: Song YC 

PROVIDER: S-EPMC9021937 | biostudies-literature | 2022 Apr

REPOSITORIES: biostudies-literature