Original scientific paper

New Topological Indices for Alternant Polycyclic Aromatic Hydrocarbons

Karl-Dietrich Gundermann ; Department of Organic Chemistry, Technical University of Clausthal, 3392 Clausthal-Zellerfeld, and Laboratory of Rutgerswerke AG, 4620 Castrop-Rauxel, Federal Republic of Germany
Claus Lohberger ; Department of Organic Chemistry, Technical University of Clausthal, 3392 Clausthal-Zellerfeld, and Laboratory of Rutgerswerke AG, 4620 Castrop-Rauxel, Federal Republic of Germany
Maximilian Zander ; Department of Organic Chemistry, Technical University of Clausthal, 3392 Clausthal-Zellerfeld, and Laboratory of Rutgerswerke AG, 4620 Castrop-Rauxel, Federal Republic of Germany

Abstract

Pairwise orthogonal topological indices A and Woo derived
from the characteristic graphs of alternant polycyclic aromatic
hydrocarbons (kata-annellated and peri-condensed systems) correlate
with resonance energy per electron, energy of the HOMO
and total ;i: electron energy respectively. For topological indices a
high discrimination power is necessary but not sufficient to correlate
with molecular properties. However, the indices and properties
must be related similarly to topology and the size of the
systems. Accordingly Type-A indices and properties which depend
comparably strongly on both topology and size (e.g. A and resonance
energy per electron) and Type - B indices and properties
which depend predominantly on size (e. g. Woo and total ;i: electron
energy) are distinguished.

Keywords

Hrčak ID:

194204

URI

https://hrcak.srce.hr/194204

Publication date:

1.10.1983.

Visits: 966 *