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Computer enumeration and generation of benzenoid hydrocarbons and identification of bay regions
Author(s) -
Knop J. V.,
Szymanski K.,
Jeric̃ević Z̃.,
Trinajstić N.
Publication year - 1983
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540040105
Subject(s) - enumeration , bay , planar , identification (biology) , combinatorics , computer science , mathematics , geology , biology , ecology , oceanography , computer graphics (images)
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.