## Abstract A computerβoriented 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
Enumeration and classification of benzenoid hydrocarbons
β Scribed by J. Brunvoll; S. J. Cyvin; B. N. Cyvin
- Publisher
- John Wiley and Sons
- Year
- 1987
- Tongue
- English
- Weight
- 643 KB
- Volume
- 8
- Category
- Article
- ISSN
- 0192-8651
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β¦ Synopsis
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-Kekul6an 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.
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Atomic c&es which enumerate the frost, second, third, etc., nearest neighbors are considered as the basis of a systematic search foi rcgukuities in available mole&z data. SpeciticaiIy, benzenoid conjugated hydrocarbons are considered and proton cherniuI shifts are reviewed in an effort to detect tre
We consider resonance in cata-condensed benzenoids having six and seven fused benzene rings. The resonance relationship between the Kekule valence structures of the molecules is represented by the resonance graphs in which the vertices represent the Kekule valence structures, and the edges, the pres