摘要
采用计算材料软件Materials studio(MS4.0)中的Dmol3模块,对12种呋喃的二取代物环C原子的Fukui函数进行了计算,给出了一个直观的呋喃多取代亲电定位判断标准,取得了与实验及有机化学观念基本一致的结果.
The structure and properties of 12 kinds of disubstituted Funans were studied by the Dmol3 program （Materials Studio 4.0）.The parameters of Fukui functions and frontier molecular orbital had been obtained.The calculated results offer a practical criterion judging the electrophilic substitution reaction sites of disubstituted Funan,which coincides with the concept of basic organic chemistry and experiment results.
出处
《绍兴文理学院学报》
2010年第8期38-39,共2页
Journal of Shaoxing University
关键词
呋喃
亲电取代
Fukui函数
活性位
Funan
electrophilic substitution
Fukui function
active sites
