Resonance theory. V. Resonance energies of benzenoid and nonbenzenoid .pi. systems
Resonance theory. V. Resonance energies of benzenoid and nonbenzenoid .pi. systems
复制标题
共振理论。
DOI：
10.1021/ja00828a015
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发表时间：
1974
影响因子：
15
通讯作者：
M. Lawrence Ellzey
中科院分区：
文献类型：
--
作者：
W. C. Herndon;M. Lawrence Ellzey
本文结合最近的理论工作，从唯象的角度阐明了完全基于共价凯库勒结构的分子体系的结构共振理论。反芳香性的概念是该理论的逻辑推广，并定量地定义了局部环芳香性或反芳香性的概念。共振稳定能量的估计值大大低于基于休克尔MO理论的预测。共振理论的结果与SCF-LCAO-MO计算的结果一致。由于我们认识到计算Kekulé结构及其排列的极其简单的算法，我们开始检验以Kekulé结构函数为基础的半经验量子理论。2 345讨论了Hückel分子轨道（HMO）理论与价键（VB）理论之间的数学等价性3 -5。
Structure-resonance theory for-molecular systems based solely on covalent Kekulé structures is justi-fied phenomenologically and by reference to recent theoretical work. The idea of antiaromaticity is shown to be a logical extension of the theory, and a concept of a local ring aromaticity or antiaromaticity is quantitatively defined. Estimates of resonance stabilization energies are substantially lower than predictions based on Hückel MO theory. The resonance theory results agree with those from SCF-LCAO-MO calculations.The recognition of extremely simple algorisms for counting Kekulé structures1 and their permutations induced us to test a semiempirical quantum theory with a basis of Kekulé structure functions. 2 345The mathematical equivalencies3-5 between Hückel molecular orbital (HMO) and valence bond (VB) theories for the ben-