Synthesis and Density Functional Theory of Procymidone
3,5-dichloroaniline and 1,2-dimethyl cyclopropane-1,2-diformate were used as starting materials to prepare procymidone via condensation reaction.The optimum reaction conditions were optimized to reduce the consumption of raw materials,reduce the emission of"three wastes"and improve economic benefits by optimizing the proportion of reactants,reaction temperature and solvent in the preparation of procymidone.When water was used as solvent,the molar ratio of 3,5-dichloroaniline to 1,2-dimethyl cyclopropane-1,2-diformate was 1∶1,and the reaction temperature was 100℃,procymidone was obtained with high yield and low consumption.At the same time,the possible derivation of procymidone was studied by the combination of density functional calculation and frontier orbital theory.
procymidonefeed ratioreaction temperaturesynthesisdensity functional theory
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