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Computer enumeration and generation of benzenoid hydrocarbons and identification of bay regions

✍ Scribed by J. V. Knop; K. Szymanski; Z̃. Jeric̃ević; N. Trinajstić

Publisher
John Wiley and Sons
Year
1983
Tongue
English
Weight
767 KB
Volume
4
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

A computer‐oriented algorithm is developed for enumerating and generating all rigorously planar benzenoid hydrocarbons. An additional algorithm is also developed for identification and enumeration of carcinogenic bay regions. The results are reported for undisrupted benzenoid structures up to ten fused rings. The reported numbers of isomeric benzenoids do not agree with the results in the literature, because other authors included in their considerations some polyhexes which are not strictly planar structures (e.g., helicenes) or which represent rings of hexagons (e.g., circulenes). The reported results for enumeration of bay regions fully agree with those of Balasubramanian et al.

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