Electronic and molecular structures of polyheteroles: II. Aromaticity and quinoidicity

Yuki Narita, Kyozaburo Takeda

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    9 Citations (Scopus)

    Abstract

    We report ab initio results on skeletal deformations in polyheteroles, whose heteroatom X is replaced by group III-VI elements. When the heteroatom is replaced by a group III or IV element, heteroles have a π electron deficiency, whereas they have a π electron excess when replaced by a group V or VI element. Focusing on the π electron deficiency and excess, we study the inherent cause of the aromatic and quinoidic deformations in the skeleton and discuss how carrier doping changes these deformations. Also included in the present subject is how the electron correlation induces a change in these skeletal deformations.

    Original languageEnglish
    Pages (from-to)2628-2642
    Number of pages15
    JournalJapanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers
    Volume45
    Issue number4 A
    DOIs
    Publication statusPublished - 2006 Apr 7

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    Keywords

    • π-electron deficiency and excess
    • Ab initio calculation
    • Aromaticity and quinoidicity
    • Configuration interaction
    • Electron correlation
    • Electronic structure
    • Molecular structure
    • Polyheteroles

    ASJC Scopus subject areas

    • Physics and Astronomy (miscellaneous)

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