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Graph theoretical characterization and computer generation of certain carcinogenic benzenoid hydrocarbons and identification of bay regions
Author(s) -
Balasubramanian K.,
Kaufman Joyce J.,
Koski Walter S.,
Balaban Alexandru T.
Publication year - 1980
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.540010207
Subject(s) - adjacency matrix , enumeration , bay , graph , combinatorics , mathematics , geology , oceanography
An algorithm is developed for generating and characterizing carcinogenic catacondensed benzenoid hydrocarbons. The bay regions in these structures are identified by a technique that we developed at Johns Hopkins. Using the three‐digit code proposed by Balaban, and the concept of ring adjacency matrix expounded here, we generate catacondensed benzenoid hydrocarbons in the computer and identify the number of potentially carcinogenic bay regions in each of them. The results of computer generation agree with the combinatorial enumeration of Harary and Read. All structures containing up to five rings and some with six rings and the number of bay regions in these are presented. Computer results for the structures and bay regions of all seven‐, eight‐, and nine‐membered unbranched catacondensed benzenoid hydrocarbons and the number of bays are available from the authors.