苯环计数法计算多环苯型烃的共振能

    Calcuiation of Resonance Energies for Benzenoid Polycyclic Aromatic Hydrocarbons by Benzene Ring Count Method

    • 摘要: 基于共振论,本文提出了一种计算共振能的经验方法。设有共振能计算参量Ki,i对应于各Kekulè式,设六重组苯环对Ki贡献为2,仅有环内共轭二烯者为1,无以上条件者为零。若苯的实验共振能为R,结构数为SC,则:
      RE=(R)/(2)???19860208???Ki2/???19860208???Ki
      算得的共振能与已有的实测值高度接近,因而也与SCF-MO等法的计算值优异地线性相关。作者称本法为共振能的苯环计数法。借本法,作者导出了计算省系,芬系,星系及衍生省系的共振能的9个通式。用本法算得的Diels-Alder反应的△RE与实测的K2优异地线性相关。

       

      Abstract: In the light of resonance theory,an empirical method has been put forward in this paper.Let Ki be the parameter for the calculation of resonance theory,where i corresponds to the various Kekulè's formulae. The contributions to Ki of sextet benzene ring,the ring only with con-jugated diene inner the ring itself,as well as the ring without the above conditions,are 2,1 and 0,respectively.If the experimental resonance energy of benzene is R,and the Kekulè structure count is SC,then the resonance energy of the corresponding benzenoid polycyclic aromatic hydro-carbonds may be obtained by the following equation:
      RE=(R)/(2)???19860208???Ki2/???19860208???Ki
      The calculated values approximate highly to the experimental values,and have excellent linear correlation with the calculated values by SCF-MO and other methods.The method is named as benzene ring count method by this author.Based upon this BRC method,9 general equations for the acene, phene,starphene series and the derivated acene series have been established.The REBRCshow excetlent linear correlation with the experimental K2 of Diels-Alder reaction.

       

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