Determination of the bond length alternation of polyacetylene, polydiacetylene and polybutatriene from MP2 oligomeric investigations

Research output: Contribution to journalArticle

Abstract

MP2/6-311G* full geometry optimizations have been carried out for increasingly large oligomers of polyacetylene (PA), polydiacetylene (PDA) and polybutatriene (PBT). Extrapolations to the polymeric limit have been performed. We propose new limits for the bond length alternation (BLA) of infinite PA. The inclusion of electron correlation effects modifies the BLA patterns of PDA and PBT and makes easier the classification of the substituted polydiacetylenes.

Original languageEnglish
Pages (from-to)39-45
Number of pages7
JournalJournal of Molecular Structure: THEOCHEM
Volume487
Issue number1-2
DOIs
Publication statusPublished - 17 Sep 1999

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Polyacetylenes
polyacetylene
alternations
Bond length
Electron correlations
oligomers
Oligomers
Extrapolation
extrapolation
inclusions
optimization
Geometry
geometry
Electrons
electrons
polydiacetylene

Keywords

  • MP2 approach
  • Polybutatriene
  • Polycetylene
  • Polydiacetylene
  • Structure determination

Cite this

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abstract = "MP2/6-311G* full geometry optimizations have been carried out for increasingly large oligomers of polyacetylene (PA), polydiacetylene (PDA) and polybutatriene (PBT). Extrapolations to the polymeric limit have been performed. We propose new limits for the bond length alternation (BLA) of infinite PA. The inclusion of electron correlation effects modifies the BLA patterns of PDA and PBT and makes easier the classification of the substituted polydiacetylenes.",
keywords = "MP2 approach, Polybutatriene, Polycetylene, Polydiacetylene, Structure determination",
author = "Perp{\`e}te, {E. A.} and B. Champagne",
year = "1999",
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TY - JOUR

T1 - Determination of the bond length alternation of polyacetylene, polydiacetylene and polybutatriene from MP2 oligomeric investigations

AU - Perpète, E. A.

AU - Champagne, B.

PY - 1999/9/17

Y1 - 1999/9/17

N2 - MP2/6-311G* full geometry optimizations have been carried out for increasingly large oligomers of polyacetylene (PA), polydiacetylene (PDA) and polybutatriene (PBT). Extrapolations to the polymeric limit have been performed. We propose new limits for the bond length alternation (BLA) of infinite PA. The inclusion of electron correlation effects modifies the BLA patterns of PDA and PBT and makes easier the classification of the substituted polydiacetylenes.

AB - MP2/6-311G* full geometry optimizations have been carried out for increasingly large oligomers of polyacetylene (PA), polydiacetylene (PDA) and polybutatriene (PBT). Extrapolations to the polymeric limit have been performed. We propose new limits for the bond length alternation (BLA) of infinite PA. The inclusion of electron correlation effects modifies the BLA patterns of PDA and PBT and makes easier the classification of the substituted polydiacetylenes.

KW - MP2 approach

KW - Polybutatriene

KW - Polycetylene

KW - Polydiacetylene

KW - Structure determination

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U2 - 10.1016/S0166-1280(99)00138-4

DO - 10.1016/S0166-1280(99)00138-4

M3 - Article

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VL - 487

SP - 39

EP - 45

JO - Journal of Molecular Structure: THEOCHEM

JF - Journal of Molecular Structure: THEOCHEM

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ER -