Hydrocarbon chains and rings: bond length alternation in finite molecules

J. Kürti, János Koltai, Bálint Gyimesi, Viktor Zólyomi

Research output: Contribution to journalArticle

Abstract

We present a theoretical study of Peierls distortion in carbon rings. We demonstrate using the Longuet-Higgins–Salem model that the appearance of bond alternation in conjugated carbon polymers is independent of the boundary conditions and does in fact appear in carbon rings just as in carbon chains. We use the Hartree–Fock approximation and density functional theory to show that this behaviour is retained at the first principles level.

Original languageEnglish
Article number114
JournalTheoretical Chemistry Accounts
Volume134
Issue number10
DOIs
Publication statusPublished - Oct 14 2015

Fingerprint

alternations
Bond length
Hydrocarbons
Carbon
hydrocarbons
Molecules
carbon
rings
molecules
Density functional theory
Polymers
Boundary conditions
boundary conditions
density functional theory
polymers
approximation

Keywords

  • Annulenes
  • Conjugated polymers
  • Density functional theory
  • Longuet-Higgins–Salem model
  • Peierls distortion

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Hydrocarbon chains and rings : bond length alternation in finite molecules. / Kürti, J.; Koltai, János; Gyimesi, Bálint; Zólyomi, Viktor.

In: Theoretical Chemistry Accounts, Vol. 134, No. 10, 114, 14.10.2015.

Research output: Contribution to journalArticle

Kürti, J. ; Koltai, János ; Gyimesi, Bálint ; Zólyomi, Viktor. / Hydrocarbon chains and rings : bond length alternation in finite molecules. In: Theoretical Chemistry Accounts. 2015 ; Vol. 134, No. 10.
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