LAUSR

A chemical synthesis method that involved aldol condensation and betenediol epoxidation was designed with the aid of Gaussian 09 and Materials Studio 6.0 software to accomplish simulation of the corresponding preparation processes of (R)-1,2,4-butanetriol trinitrate (BTTN) and its crucial (R)-1,2,4-butanetriol (BT) precursor. The aim of this work was to construct a comparative model that closely approached the real reaction environment. By regulation of the reaction temperature and reagent concentration, and employing detailed kinetics analysis and thermodynamic equilibrium computation, we aimed to explore potential reaction routes and enhance the production yield. The simulation reaction used ethanal and glyoxal as starting materials to obtain (R)-BTTN, and the computational results revealed that with an increase in reaction temperature, a regular trend of a decrease in the overall energy barrier was observed. For the reaction process of BT preparation via 3-butene-1,2-diol epoxidation, including all exothermic elementary reaction steps, the activation energy of each stage decreased in a stepwise manner, with a simultaneous lowering of the temperature. In summary, controlling the reagent at a concentration of 0.25 M and the reaction temperature at 283 K promoted rapid reaction and a high product yield. The results of this study could be used as a reference when performing laboratory experiments.