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

Yuki Narita; Kyozaburo Takeda

doi:10.1143/JJAP.45.2628

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

Yuki Narita^*, Kyozaburo Takeda

^*Corresponding author for this work

School of Advanced Science and Engineering

Research output: Contribution to journal › Article › peer-review

11 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 language	English
Pages (from-to)	2628-2642
Number of pages	15
Journal	Japanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers
Volume	45
Issue number	4 A
DOIs	https://doi.org/10.1143/JJAP.45.2628
Publication status	Published - 2006 Apr 7

Keywords

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

ASJC Scopus subject areas

Engineering(all)
Physics and Astronomy(all)

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10.1143/JJAP.45.2628

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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.",

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AU - Takeda, Kyozaburo

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N2 - 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.

AB - 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.

KW - Ab initio calculation

KW - Aromaticity and quinoidicity

KW - Configuration interaction

KW - Electron correlation

KW - Electronic structure

KW - Molecular structure

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KW - π-electron deficiency and excess

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

Abstract

Keywords

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