A New Analysis of the Stabilization of the Partial Structure in Conjugated Hydrocarbons

概要

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A new method of analysing the stability of the partial structure in conjugated hydrocarbons is presented. Since benzene has the large stability due to resonance energy, benzene structure, i.e. hexagon, is calculated as a partial structure. By losing the stabilization in the hexagon, the electrons can generate the stability for the whole molecule. The relationship between destabilization of the hexagon and stabilization of the molecule is clarified. The energy density can be divided into two parts. The first part relates to the bond formation energy in the hexagon (inner energy), and the other relates to the bond formation energy in the outer bonds of the hexagon (valence energy). While much of the inner energy in the hexagon is destabilized comparing to benzene, the electrons in the hexagon can obtain valence energy to stabilize the molecule. There exists a concept of "benzene character" that describes the stability of the hexagon. The benzene character enables us to estimate the stability of the hexagon. Although it is well recognized that the large benzene character means the stability of the hexagon, we can show that the electrons in the hexagon that has small benzene character contribute to stabilizing of the molecule more than the hexagon that has large benzene character.
高山自動車短期大学の論文