摘要
该文运用ＳＣＦ—ＭＯＡＭ１方法，通过能量梯度全优化计算，求得了硝酸乙酯的反式和傍式两种分子构象，两种构象间的能量差为３．５１ＫＪ／ｍｏｌ。傍式比反式稳定，反式—傍式旋转势垒为２．３４ｋＪ／ｍｏｌ。由ＡＭ１法计算，制作了硝酸乙酯的碱性ＳＮ２水解位能曲线，求得活化能为６３．６０ｋＪ／ｍｏｌ。讨论了水解过程中反应体系的几何构型和电荷分布的变化规律。
Trans and gauche conformations of ethyl nitrate were obtained from energygradient optimization calculation by using SCF-MO AM1 method.The energy differencebetween these two conformationk was 3.51KJ /mol.Gauche conformation is more stablethan trans one. The calculated transgauche rotational barrier was 2.34KJ/mol.Potentialenergy curve of S N alkaline hydrolysis was drawn according to AM1 calculation and calculated activation energy was equal to 63.60 kJ/mol.Changes in geometry and charge distribution in hydrolysis procedure were discussed。
出处
《南京理工大学学报》
CAS
CSCD
1995年第5期477-480,共4页
Journal of Nanjing University of Science and Technology
基金
国防科技预研行业基金
关键词
硝酸乙酯
活化能
分子结构
水解
硝酸酯
ethyl nitrate,molecular conformation,activation energy,AM1 method
