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本文提出一个计算多环苯型烃的共振能的新方法,只根据其结构式中苯环数目即可计算其共振能,可称为苯环计数法,简称BRC法。应用BRC法的四个公式分别计算了不同类型的45个多环苯型烃的共振能。在BRC法共振能与A-Ⅱ,HS-HMO,SRT,A,SCF-MO,E,HMO及杨文共振能中的每一个之间都有很好的线性关系,其相关系数(r)分别为0.995,0.995,0.994,0.985,0.985,0.970,0.969及0.990。在23个多环苯型烃与马来酐起Diels-Alder反应时,生成物与反应物的共振能差(△RE_(BRC))与二级速度常数(k_2,LM~(-1)S~(-1))之间有极好的线性关系。这23个数据点的回归分析得到下列方程式:6+logk_2=1.377+0.251△RE_(BRC).r为0.998;剩余标准差(S)为0.122。
In this paper, a new method for calculating the resonance energy of polycyclic benzene hydrocarbons is proposed. The resonance energy can be calculated according to the number of benzene rings in its structure, which can be referred to as the benzene ring counting method, referred to as the BRC method. Using the four formulas of BRC method, the resonance energies of different types of 45 polycyclic benzene hydrocarbons were calculated. There is a good linear relationship between the resonance energy of BRC method and each of the resonant energies of A-Ⅱ, HS-HMO, SRT, A, SCF-MO, E, HMO and Young’s. The correlation coefficient (r) Respectively, 0.995, 0.995, 0.994, 0.985, 0.985, 0.970, 0.969 and 0.990. In the reaction of Diels-Alder reaction of 23 polycyclic benzene with maleic anhydride, the difference between the resonance of the product and the reactant (△ RE BRC) and the second order velocity constants (k 2, LM -1 S ~ (-1)) has a very good linear relationship. Regression analysis of these 23 data points yielded the following equation: 6 + logk - 2 = 1.377 + 0.251 - RE BRC. R was 0.998; residual standard deviation (S) was 0.122.