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Simulated ab initio molecular orbital calculations of large polynuclear aromatic hydrocarbons
Author(s) -
Duke Brian J.,
Eilers Deidre R.,
Eilers James E.,
Kang Sungzong,
Liberles A.,
O'Leary Brian
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.560090714
Subject(s) - chemistry , molecular orbital , computational chemistry , bond order , ab initio , aromaticity , electronic correlation , bond length , molecular geometry , molecule , organic chemistry
Molecular orbital electronic structure calculations for twelve polynuclear aromatic hydrocarbons were performed by the samo method. Results indicate that the carcinogenicity of such aromatic hydrocarbons is related to a K ‐region π‐bond order greater than 0.340. There is no correlation with δ‐bond order or overall charge density, perhaps accounting for the success of earlier theoretical treatments based on the π‐electron model. Exceptions to a simple K ‐region treatment are discussed in terms of other models for carcinogenic activity.