Theoretical insights into the enhancement of 1-Methyl-2,4,5-trinitroimi-dazole yield by exchanging of group introduction order

During the synthesis of 1-methyl-2,4,5-trinitroimidazole (MTNI), the product yield was affected by group introduction order. This phenomenon has not been explained in the reaction mechanism. In this paper, the DFT method was used to study the synthesis mechanism. For the nitration reaction, an N-HMIDLINE HORIZONTAL ELLIPSISO hydrogen bond was formed between the midazole ring and water molecule in the solution to promote the nitration reaction, so the nitration mechanism was affected by the introduction of methyl group at the N site. For the methylation reaction, the electrophilic attack of the methyl group was affected by the introduction of more electron-withdrawing nitro group.

Automated summary

This study found that the product yield of 1-methyl-2,4,5-trinitroimidazole (MTNI) synthesis was affected by the order of group introduction, and the DFT method was used to investigate the synthesis mechanism. The results showed that the nitration reaction and methylation reaction were influenced by the order of introduction of different groups.