Theoretical design of donor-acceptor polymers with low bandgaps

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

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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

All Science Journal Classification (ASJC) codes

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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