A New Method of Evaluating Local Stability of Partial Structure in Conjugated Hydrocarbons

概要

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The role of stability of a partial structure is clarified. A model Hamiltonian is introduced to estimate the effect of local stability of a partial structure. This Hamiltonian enables us to remove the interaction between the bonding orbitals of a partial structure and the whole orbitals of the residual structures. This means that the partial structure can stabilize as if the partial structure is isolated in a molecule. The hexagon is chosen as a partial structure because its isolated partial structure, i. e. benzene, is well known to be the most stable conjugated system. Since hexagon behaves as a functional group in organic compounds, the stability of hexagon gives some useful information on the stability of a whole molecule. We can show that complete stability of a partial structure destabilizes a whole molecule. This implies that the partial structure sacrifices its stability for the stability of the molecule. It is revealed that the stabilization energy for the whole molecule overcomes the destabilization energy of the partial structure where weakening of chemical bonds occurs.
高山自動車短期大学の論文
2007-01-31