Topological Ring-Currents in Condensed Benzenoid Hydrocarbons
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...
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Veröffentlicht in: | Croatica chemica acta 2008-06, Vol.81 (2), p.227 |
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Sprache: | eng |
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Zusammenfassung: | 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known topological ring-current intensities – some published, and others so-far unpublished –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. |
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ISSN: | 0011-1643 1334-417X |