Croatica Chemica Acta, Vol. 81 No. 2, 2008.
Pregledni rad
Topological Ring-Currents in Condensed Benzenoid Hydrocarbons
R. B. Mallion
; School of Physical Sciences, University of Kent, Canterbury, England, United Kingdom
Sažetak
Topological ring-currents are defined as being pi-electron ring-current intensities in condensed,
benzenoid hydrocarbons that (i) are calculated by the simplest Hückel-London-Pople-
McWeeny method, (ii) are based on a molecular geometry of regular hexagons of carbon atoms,
and (iii) are expressed as a ratio to the corresponding ring-current intensity calculated, by
the same method, for benzene. Once a particular benzenoid hydrocarbon has been specified,
such topological ring-currents are predetermined and do not further depend on any subjective
(or other) parameters; they are, therefore, purely graph-theoretical indices, reliant solely on
knowledge of a vertex-adjacency matrix for the graph representing the connectivity of the carbon
atoms in the benzenoid molecule under study. For convenient reference, tables of all
known topological ring-current intensities – some published, and others so-far unpublished –
are presented for future evaluation and possible comparison with other graph-theoretical indices
that characterise the individual rings of a condensed, benzenoid hydrocarbon.
Ključne riječi
ring currents; benzenoid hydrocarbons; graph theory
Hrčak ID:
28146
URI
Datum izdavanja:
30.6.2008.
Posjeta: 1.846 *