HNIW의 니트로화 반응에 대한 이론적 연구

초록

Theoretical PM3 method has been used to study the nitration of HAIW to produce HNIW. In the first step of the processes, six possible modes have been investigated. Among them reaction path to the five-membered nitrogen(N4) is identified as the minimum energy reaction path. The reaction proceeds through one-step SN2P mechanism from the reaction to the product. Nitration of protonated-HAIW showed higher activation barrier, and thus it is reasonable to exclude this process in the calculations