Enumeration and classification of benzenoid hydrocarbons

The enumeration of benzenoids is studied with the aid of different modifications of a computer program. Known values for the number of cata-condensed and of all benzenoids with h (number of hexagons) up to eight are reproduced. These benzenoids are classified into (a) unbranched of different symmetr...

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Veröffentlicht in:Journal of computational chemistry 1987-04, Vol.8 (3), p.189-197
Hauptverfasser: Brunvoll, J, Cyvin, S.J, Cyvin, B.N
Format: Artikel
Sprache:eng
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Zusammenfassung:The enumeration of benzenoids is studied with the aid of different modifications of a computer program. Known values for the number of cata-condensed and of all benzenoids with h (number of hexagons) up to eight are reproduced. These benzenoids are classified into (a) unbranched of different symmetries and branched cata-condensed, and (b) normal, essentially disconnected and non-Kekuléan peri-condensed. Within the normal benzenoids a more detailed classification is performed: basic benzenoids, fused, or annelated. For h = 9 an almost complete classification along the same lines was achieved.
ISSN:0192-8651
1096-987X
DOI:10.1002/jcc.540080301