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Topological influences on the carcinogenicity of aromatic hydrocarbons. I. The bay region geometry
Author(s) -
Seybold Paul G.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560240712
Subject(s) - carbonium ion , topological index , chemistry , topology (electrical circuits) , graph , ion , stereochemistry , computational chemistry , organic chemistry , mathematics , combinatorics
Graph theory provides a means for obtaining mathematical measures of molecular topological features. A graph theoretical atomic index is described which expresses the relative connectivity of an atom to the remainder of a molecular structure. This index allows an alternative and complementary interpretation of concepts described earlier by J. P. Lowe and B. D. Silverman [J. Am. Chem. Soc. 1981 , 103 , 2852‐2855 (1981)] regarding the ease of formation and stability of “bay region” triol carbonium ions. Bay region carbonium ions are more stable because they form at positions more strongly connected to aromatic structures than alternative sites.