Theoretical design of donor-acceptor polymers with low bandgaps

A. K. Bakhshi, Yoichi Yamaguchi, Hiroki Ago, Tokio Yamabe

Research output: Contribution to journalArticle

13 Citations (Scopus)

Abstract

The electronic and geometric structures of some novel hypothetical donor-acceptor polymers containing alternating electron-donating group X (X = CF2, SiF2, or GeF2) and electron-accepting group Y (Y = >C=CH2, >C=O, >C=CF2 or >C=C(CN)2) obtained on the basis of the one-dimensional tight-binding self-consistent field-crystal orbital (SCF-CO) method at the MNDO-AM1 level of approximation are reported. Polymers derived from X = CF2, SiF2 or GeF2 and Y = >C=C(CN)2 are predicted to have stable quinoid-like electronic structures with bandgap values of less than 1 eV. All other polymers are found to have benzenoid-like electronic structures. The smaller bandgap values of the quinoid-like polymers in contrast to the benzenoid-like polymers are rationalized on the basis of their π-bond order data and the patterns of their frontier orbitals.

Original languageEnglish
Pages (from-to)211-219
Number of pages9
JournalJournal of Molecular Structure: THEOCHEM
Volume427
Issue number1-3
DOIs
Publication statusPublished - Mar 16 1998
Externally publishedYes

Fingerprint

Polymers
Energy gap
polymers
electronic structure
Electronic structure
Electrons
orbitals
self consistent fields
electrons
Crystals
approximation
crystals

All Science Journal Classification (ASJC) codes

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Cite this

Theoretical design of donor-acceptor polymers with low bandgaps. / Bakhshi, A. K.; Yamaguchi, Yoichi; Ago, Hiroki; Yamabe, Tokio.

In: Journal of Molecular Structure: THEOCHEM, Vol. 427, No. 1-3, 16.03.1998, p. 211-219.

Research output: Contribution to journalArticle

Bakhshi, A. K. ; Yamaguchi, Yoichi ; Ago, Hiroki ; Yamabe, Tokio. / Theoretical design of donor-acceptor polymers with low bandgaps. In: Journal of Molecular Structure: THEOCHEM. 1998 ; Vol. 427, No. 1-3. pp. 211-219.
@article{75c91551ac984f99a32e74a64ccce074,
title = "Theoretical design of donor-acceptor polymers with low bandgaps",
abstract = "The electronic and geometric structures of some novel hypothetical donor-acceptor polymers containing alternating electron-donating group X (X = CF2, SiF2, or GeF2) and electron-accepting group Y (Y = >C=CH2, >C=O, >C=CF2 or >C=C(CN)2) obtained on the basis of the one-dimensional tight-binding self-consistent field-crystal orbital (SCF-CO) method at the MNDO-AM1 level of approximation are reported. Polymers derived from X = CF2, SiF2 or GeF2 and Y = >C=C(CN)2 are predicted to have stable quinoid-like electronic structures with bandgap values of less than 1 eV. All other polymers are found to have benzenoid-like electronic structures. The smaller bandgap values of the quinoid-like polymers in contrast to the benzenoid-like polymers are rationalized on the basis of their π-bond order data and the patterns of their frontier orbitals.",
author = "Bakhshi, {A. K.} and Yoichi Yamaguchi and Hiroki Ago and Tokio Yamabe",
year = "1998",
month = "3",
day = "16",
doi = "10.1016/S0166-1280(97)00228-5",
language = "English",
volume = "427",
pages = "211--219",
journal = "Computational and Theoretical Chemistry",
issn = "2210-271X",
publisher = "Elsevier BV",
number = "1-3",

}

TY - JOUR

T1 - Theoretical design of donor-acceptor polymers with low bandgaps

AU - Bakhshi, A. K.

AU - Yamaguchi, Yoichi

AU - Ago, Hiroki

AU - Yamabe, Tokio

PY - 1998/3/16

Y1 - 1998/3/16

N2 - The electronic and geometric structures of some novel hypothetical donor-acceptor polymers containing alternating electron-donating group X (X = CF2, SiF2, or GeF2) and electron-accepting group Y (Y = >C=CH2, >C=O, >C=CF2 or >C=C(CN)2) obtained on the basis of the one-dimensional tight-binding self-consistent field-crystal orbital (SCF-CO) method at the MNDO-AM1 level of approximation are reported. Polymers derived from X = CF2, SiF2 or GeF2 and Y = >C=C(CN)2 are predicted to have stable quinoid-like electronic structures with bandgap values of less than 1 eV. All other polymers are found to have benzenoid-like electronic structures. The smaller bandgap values of the quinoid-like polymers in contrast to the benzenoid-like polymers are rationalized on the basis of their π-bond order data and the patterns of their frontier orbitals.

AB - The electronic and geometric structures of some novel hypothetical donor-acceptor polymers containing alternating electron-donating group X (X = CF2, SiF2, or GeF2) and electron-accepting group Y (Y = >C=CH2, >C=O, >C=CF2 or >C=C(CN)2) obtained on the basis of the one-dimensional tight-binding self-consistent field-crystal orbital (SCF-CO) method at the MNDO-AM1 level of approximation are reported. Polymers derived from X = CF2, SiF2 or GeF2 and Y = >C=C(CN)2 are predicted to have stable quinoid-like electronic structures with bandgap values of less than 1 eV. All other polymers are found to have benzenoid-like electronic structures. The smaller bandgap values of the quinoid-like polymers in contrast to the benzenoid-like polymers are rationalized on the basis of their π-bond order data and the patterns of their frontier orbitals.

UR - http://www.scopus.com/inward/record.url?scp=0042854762&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0042854762&partnerID=8YFLogxK

U2 - 10.1016/S0166-1280(97)00228-5

DO - 10.1016/S0166-1280(97)00228-5

M3 - Article

AN - SCOPUS:0042854762

VL - 427

SP - 211

EP - 219

JO - Computational and Theoretical Chemistry

JF - Computational and Theoretical Chemistry

SN - 2210-271X

IS - 1-3

ER -