A through space/bond interaction analysis on the shape of band structure of polynitrilomethylidyne.

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概要

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• The concept of the through space/bond interaction presented by Hoffmann <I>et al.</I> was extended to study electronic states of polymers. The band shape of lone pair orbitals was investigated by truncating converged Fock matrices and overlap integrals except for the terms corresponding to the through bond and particular through space interactions. This method was used by applying the <I>ab initio</I> tight-binding crystal orbital method to three isomers of one-dimensional polynitrilomethylidyne, for which the dependences of the lone pair orbital energy on the wave number vector differ significantly from one another. The band shape of the lone pair orbital is related intimately to the interaction with H atoms. The effect of each through space interaction on the band shape of the lone pair orbital may be reasonably interpreted in terms of the symmetry of crystal orbitals. This method seems expedient for analyzing qualitatively lone pair bands of various polymers at the <I>ab initio</I> level.

• 公益社団法人 日本化学会の論文

著者

• Aoki Yuriko

  Department Of Chemistry Graduate School Of Science Hiroshima University

• Teramae Hiroyuki

  Department Of Chemistry Faculty Of Science Josai University

• Imamura Akira

  Department of Chemistry, Faculty of Science, Hiroshima University

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