用AMI方法确定杀虫单合成过程的中间体

THE DETERMINATION OF THE INTERMEDIATES OF INSECTICIDE BY USING AMI THEORETICAL METHODS

一水合二甲基—氢代—2—(1,3一二磺酸单钠硫代丙基)铵是我国开发成功的一种仿生性沙蚕毒系的新杀虫剂,商品名为杀虫单[J]。农业上有广泛的用途。其结构式为:

In the framework of semiempirical molecular orbital AM1 method, we have investigated the intermediates during synthesis of insecticide. Our theoretical results showed that the cyclic intermediates exist in the reaction, their forms ate not naked positive ions, but complexed zwitterion, The analysis of atomic charges showed that the attack of nucleophilic reagents such as CN- to the intermediate might yive products, which were in agreement with the experiments.