杀螟丹中间体与异构体互变异构理论研究

摘要

The byproduct l-(dimethylamino)-2,3-dithiocyanatopropane(2) can be recycled and partly converted into its isomer 2-(dimethylamino)-l ,3-dithiocyanatopropane(l) , the key intermediate of Cartap, and finally achieved dynamic equilibrium, which can be used to increase the yield. Effects of temperature, catalyst and solvent on the tautomerization of compound 1 and its isomer 2 were investigated. The rearrangement mechanism was studied by density functional theory(DFT) method at B3LYP/6-31G(