Bond Alternation in the π-Conjugated Heterocyclic Polymers

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概要

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• The stable nuclear configurations in the infinite π-conjugated heterocyclic polymers ; (-A=B-)_∞, (-A=A-B=B-)_∞ and (A=A-A=B-)_∞ are studied using the simple Huckel molecular orbital theory, in which the compression energy is taken into account. For (-A=A-B=B-)_ Polymer, two types of the bond alternating stable structures exist when the difference δ in the Coulomb integrals of the atoms A and B is small. When δ becomes large, one of them becomes unstable and only one stable configuration exists. For (-A=A-B=B-)_ polymer, the structure with simple bond alternation is stable when δ is small, but the structure with symmetric distortion becomes stable for large δ. Intra-molecular charge-transfer plays an important role for determining the stable structure of the heterocyclic polymer.

• 理論物理学刊行会の論文
• 1973-09-25

著者

• Jido Yuji

  Department Of Physics Faculty Of Science Kyoto University

• JIDO Yuji

  Department of Physics, Faculty of Science, Kyoto University

関連論文

• Application of the Transfer Matrix Method to the Huckel Molecular Orbital Analysis of Complex Conjugated Molecules
• Bond Alternation in the π-Conjugated Heterocyclic Polymers

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