芳香族化合物への分子軌道法の適用(第1報) : 有機化学教育の理論化への一つの試み

概要

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The substituent effects on the properties of aromatic compounds have been treated by simple LCAO MO method. The integral parameters for various substituents are referred to the report by T. Fueno et. al.. They were determined in such a way that the calculated pi-electron charge densities for meta and para carbon in benzenes were propotional to the corresponding σ°-constants. The inductive effects of substituents were taken into account by assigning Coulomb integral increments to the ring carbon atom linked with substituent atom and to the next-nearest ring atoms. The following relations have been found. 1. The substituent constants, σ°, σ and σ^+, are linearly related to the calculated energy changes. 2. The charge densities of the hydroxy group in benzoic acids are closely related to σ-values. 3. The carbonyl absorption frequencies in benzoic acids are related to the calculated bond orders of the carbonyl group in acids. 4. The charge densities of dimethylmethylene cation in t-cumyl cations are closely related to the σ^+-values.
宇部工業高等専門学校の論文
1978-03-15