Hydrocarbon chains and rings : bond length alternation in finite molecules

Kurti, Jeno and Koltai, Janos and Gyimesi, Balint and Zolyomi, Viktor (2015) Hydrocarbon chains and rings : bond length alternation in finite molecules. Theoretical Chemistry Accounts, 134: 114. ISSN 1432-881X

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.