A New Definition of Delocalization Energy for the Hexagons in Conjugated Hydrocarbons
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Benzene is the most stable molecule among aromatic compounds. The stability of benzene is explained by calculating the delocalization energy or the resonance energy. The resonance energy comes from the delocalization of the electrons on (4n+2)-membered ring. The most important aromatic compound is benzene (n=1) because this molecule has the largest resonance energy. A lot of methods have been proposed to calculate the resonance energy^<1-19>. The resonance energy has a close relationship to the delocalization energy. We present a new method to calculate the delocalization energy of hexagon, i.e. embedded benzene in a molecule. Huckel Hamiltonian and the propagator theory are used for the calculation. Since this method is a new approach to calculate the delocalization energy, we can reveal hidden behavior of the electrons in a molecule. In the previous papers^<20,21>, we pointed out the importance of the long-range bond order. Some interesting aspects of the long-range bond order were developed in estimating the delocalization energy. The concept of the benzene character for the hexagon is very useful because we can roughly estimate the stability of a whole molecule. We can give a new interpretation to the benzene character defined by O.E. Polansky and G. Derflinger^<22>. It is very interesting to note that there are bond orders for ortho positions and for para positions in their formula. In this paper, the importance of these bond orders is clarified.
- 高山自動車短期大学の論文
- 2003-01-31
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