Department of Surface Modifications and Nanostructures

Kekulé structures in nanotubes

The number of Kekulé structures is an indicator of the aromaticity of the underlying molecule. Carbon nanotubes are aromatic structures, but the enumeration of the Kekulé structures is a complicated task. We have devised an efficient algorithm which can be used to enumerate the Kekulé structures in any (2,2) carbon nanotube.

Lukovits I, Graovac A, Kalman E, Kaptay G, Nagy P, Nikolic S, Sytchev J, Trinajstic N.
Nanotubes: number of Kekule structures and aromaticity.
J Chem Inf Comput Sci. 2003 Mar-Apr;43(2):609-14.
Abstract: [PubMed]

Recent works by the author:
Lukovits I.: Resonance energy in graphite.
J Chem Inf Comput Sci. 2004 Sep-Oct;44(5):1565-70.
Abstract: [PubMed]

Lukovits I, Janezic D.
Enumeration of conjugated circuits in nanotubes.
J Chem Inf Comput Sci. 2004 Mar-Apr;44(2):410-4.
Abstract: [PubMed]

Lukovits I, Trinajstic N.
Atomic walk counts of negative order.
J Chem Inf Comput Sci. 2003 Jul-Aug;43(4):1110-4.
Abstract: [PubMed]