摘要
本文提出了一个很简单的计算共振能(RE)的方法。对苯系芳烃,可用下式计算: RE(cV)=0.215(0.89N_0+0.75N_1+0.36N_2)式中,N_0是顶点度为3的碳原子数,N_1是顶点度为2但被两个顶点度为2的原子所连结的碳原子数,N_2是顶点度为2但被一个顶点度为2和另一个顶点度为3的原子所连结的碳原子数。此或略加修正也可用于计算含四元环共轭烃、半苯型烃和奥系化合物等共轭烃的共振能。
A simple method to calculate the resonance energy of conjugated hydrocarbons is proposed in this article. For benzenoid hydrocarhons. we can use the following equation to calculate resonance energy: RE (eV)=0.215 (0.89N_0+0.75N_1+0.36N_2) where No is number of carbon atoms whose vertex degree is 3; N_1 is number of carbon atoms whose vertex degree is 2 but links with two vertex degree 2 atoms, N_2 is number of verlex degree 2 carbon atom which links with one vertex degree 2 atom and one vertex degree 3 atom. This formula is extended to calculate the RE of conjugated hydrocarbons containing four member cycles, semibenzenoid hydrocarbons and azulenoid compounds as well.
出处
《化学研究与应用》
CAS
CSCD
1991年第4期19-27,共9页
Chemical Research and Application
关键词
共振能
苯系芳烃
共轭烃
半苯型烃
奥系化合物
Resonance energy
Benzenoid hydrocarbons
Conjugative hydrocarbons
Semibenzenoid hydrocarbons
Azulenoid compounds
