Naslov
Nanotubes: number of Kekulé structures and aromaticity

Autori
Lukovits, István ; Graovac, Ante ; Kálmán, Erika ; Kaptay, György ; Nagy, Péter ; Nikolić, Sonja ; Sytchev, Jaroslav ; Trinajstić, Nenad

Izvornik
Journal of chemical information and computer sciences (0095-2338) 43 (2003), 2; 609-614

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
benzenoid hydrocarbons; conjugated circuits; carbon cages; resonance; theorems; polymers

Sažetak
Carbon nanotubes (CNTs) are composed of cylindrical graphite sheets consisting of sp(2) carbons. Due to their structure CNTs are considered to be aromatic systems. In this work the number of Kekule structures (K) in "armchair" CNTs was estimated by using the transfer matrix technique. All Kekule structures of the cyclic variants of naphthalene and benzo[c]phenanthrene have been generated and the basic patterns have been obtained. From this information the elements of the transfer matrix were derived. The results obtained indicate that K (and the resonance energy) is greater if tubulenes are extended in the vertical than in the horizontal direction. Tubulenes are therefore more stabile than cyclic strips. An illustration, obtained by using scanning probe microscope, has been attached to affirm the existence of thin CNTs.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA