论文部分内容阅读
运用ＳＣＦ－ＭＯＡＭ１方法求得硝酸异丙酯的反式和傍式两种构象。通过ＡＭ１计算，制作了硝酸异丙酯的碱性ＳＮ２水解位能曲线，优化出反应过渡态构型，求得活化能为７５．７３ｋＪ／ｍｏｌ；还讨论了水解过程中体系的几何构型和电荷分布的变化。
The SCF-MOAM1 method was used to derive the trans and para conformations of isopropyl nitrate. Through AM1 calculation, the basic SN2 hydrolysis potential energy curve of isopropyl nitrate was prepared and the transition state configuration was optimized, and the activation energy was 75.73 kJ / mol. The geometry configuration and Changes in charge distribution.