| 计算共振能的一个新的经验方法 |
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| 引用本文： | 袁履冰,丁勇.计算共振能的一个新的经验方法[J].化学研究与应用,1991(4). |
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| 作者姓名： | 袁履冰 丁勇 |
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| 作者单位： | 大连理工大学化工学院，大连理工大学化工学院 大连 116012，大连 116012 |
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| 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。
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| 关 键 词： | 共振能 苯系芳烃 共轭烃 半苯型烃 奥系化合物 |
A NEW EMPIRICAL METHOD FOR CALCULATION OF RESONANCE ENERGY |
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| Yuan Lubing,Ding Yong Chemistry.A NEW EMPIRICAL METHOD FOR CALCULATION OF RESONANCE ENERGY[J].Chemical Research and Application,1991(4). |
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| Authors: | Yuan Lubing Ding Yong Chemistry |
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| Institution: | Yuan Lubing,Ding Yong Chemistry Department,Dalian University of Technology,Dalian 116012 |
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| Abstract: | 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. |
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| Keywords: | Resonance energy Benzenoid hydrocarbons Conjugative hydrocarbons Semibenzenoid hydrocarbons Azulenoid compounds |
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