Croatica Chemica Acta, Vol. 57 No. 1, 1984.
Original scientific paper
Molecular Topology and Molecular Properties I. »Sequence« Labels of Cata-Condensed Benzenoid Hydrocarbons Containing up to Five Rings
Sherif El-Basil
; Faculty of Pharmacy, Kasr El-Aini Street, Cairo, Egypt
Abstract
An algorithm ds described for the systematic numbering o,f
benz,enoid hydrocarbons. The sum of decimal contributions of
all vertices (carbon atoms) in th.e molecular graph is called the
hydrocarbon label, L. These labels, which are based on pua:ely
structural elements order a set o{ isomeric benzenoid hydrocarbons
according to their properties including resonance and total
pi-energies, ionization potent~als, heats of atomization, energies
of lowest vacant and lo·west filled molecular orbitals and polarographic
haLf-wave reduction potentials. Such hydrocarbon labels
might easily be computed without resort to a computer.
Keywords
Hrčak ID:
194169
URI
Publication date:
15.2.1984.
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