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Hydrocarbon chains and rings: bond length alternation in finite molecules

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Hydrocarbon chains and rings: bond length alternation in finite molecules. / Kurti, Jeno; Koltai, Janos; Gyimesi, Balint et al.
In: Theoretical Chemistry Accounts, Vol. 134, 114, 10.2015.

Research output: Contribution to Journal/Magazine › Journal article › peer-review

Harvard

Kurti, J, Koltai, J, Gyimesi, B & Zolyomi, V 2015, 'Hydrocarbon chains and rings: bond length alternation in finite molecules', Theoretical Chemistry Accounts, vol. 134, 114. https://doi.org/10.1007/s00214-015-1709-4

APA

Kurti, J., Koltai, J., Gyimesi, B., & Zolyomi, V. (2015). Hydrocarbon chains and rings: bond length alternation in finite molecules. Theoretical Chemistry Accounts, 134, Article 114. https://doi.org/10.1007/s00214-015-1709-4

Vancouver

Kurti J, Koltai J, Gyimesi B, Zolyomi V. Hydrocarbon chains and rings: bond length alternation in finite molecules. Theoretical Chemistry Accounts. 2015 Oct;134:114. Epub 2015 Sept 9. doi: 10.1007/s00214-015-1709-4

Author

Kurti, Jeno ; Koltai, Janos ; Gyimesi, Balint et al. / Hydrocarbon chains and rings : bond length alternation in finite molecules. In: Theoretical Chemistry Accounts. 2015 ; Vol. 134.

Bibtex

@article{c56dd94507e1489599a2e93cd5c595ff,
title = "Hydrocarbon chains and rings: bond length alternation in finite molecules",
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.",
keywords = "Peierls distortion, Conjugated polymers, Annulenes , Longuet-Higgins–Salem model functional theory",
author = "Jeno Kurti and Janos Koltai and Balint Gyimesi and Viktor Zolyomi",
year = "2015",
month = oct,
doi = "10.1007/s00214-015-1709-4",
language = "English",
volume = "134",
journal = "Theoretical Chemistry Accounts",
issn = "1432-881X",
publisher = "Springer New York",

}

RIS

TY - JOUR

T1 - Hydrocarbon chains and rings

T2 - bond length alternation in finite molecules

AU - Kurti, Jeno

AU - Koltai, Janos

AU - Gyimesi, Balint

AU - Zolyomi, Viktor

PY - 2015/10

Y1 - 2015/10

N2 - 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.

AB - 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.

KW - Peierls distortion

KW - Conjugated polymers

KW - Annulenes

KW - Longuet-Higgins–Salem model functional theory

U2 - 10.1007/s00214-015-1709-4

DO - 10.1007/s00214-015-1709-4

M3 - Journal article

VL - 134

JO - Theoretical Chemistry Accounts

JF - Theoretical Chemistry Accounts

SN - 1432-881X

M1 - 114

ER -