A New Definition of Independency of a Partial Structure in Conjugated Hydrocarbons
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概要
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Benzene is well known to be the most stable molecule in conjugated hydrocarbons. Since the stability of the hexagon determines the stability of a whole molecule, it is very interesting to estimate the stability of the hexagon, i.e. embedded benzene. This stability of the hexagon has been explained by the concept of "benzene character". In this paper, we present a new method to calculate "independency of the partial structure" based on the energy associated with the bond formation interaction in the partial structure. We calculate the independency of the hexagon as a partial structure. With this independency, it enables us to estimate how much and which the hexagon looks like the isolated benzene. Moreover, the relation between the benzene character and the independency of the hexagon is analyzed. It is concluded that the more the hexagon has the independency, the more the hexagon has the large benzene character. The independency of the hexagon can be decomposed into the contribution of two interactions associated with three bonding orbitals of benzene in which two of them are degenerate. As a result, the contribution of upper two degenerate orbitals is more sensitive to the environment than the lowest bonding orbital of benzene. This means that there are two types of the orbital in which one behaves like a valence shell orbital and the other behaves inner shell orbital. The bond formation interaction in the hexagon is decomposed into the contribution of each site in a molecule. The calculated value stands for the energy density with the interaction. It is shown that the contributions from the sites in the hexagon are very large and the more the distance from the hexagon is long, the more the contribution from the site decreases. Kekule structure is very important concept in chemistry because this structure can give us a lot of information about the stability of a conjugated hydrocarbon. Only by drawing the possible Kekule structures, we can qualitatively estimate the chemical stability. It is shown that the analysis of the independency of the hexagon based on the quantum chemical calculation enables us to reevaluate the importance of the Kekule structure. The method used in this paper is not the Shrodinger Eq. but the propagator. We can show a lot of new information only by using this propagator. The validity of Huckel Hamiltonian is proven and reevaluated in developing the chemical stability of conjugated hydrocarbons.
- 高山自動車短期大学の論文
- 2006-01-31
高山自動車短期大学 | 論文
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