Simulated ab initio molecular orbital calculations of large polynuclear aromatic hydrocarbons

Autor:	Deidre R. Eilers, Brian J. Duke, Brian O'Leary, James E. Eilers, Sungzong Kang, Arno Liberles
Rok vydání:	2009
Předmět:	Computational chemistry Chemistry Ab initio Charge density Molecular orbital Electronic structure Physical and Theoretical Chemistry Condensed Matter Physics Atomic and Molecular Physics and Optics
Zdroj:	International Journal of Quantum Chemistry. 9:155-170
ISSN:	1097-461X 0020-7608
DOI:	10.1002/qua.560090714
Popis:	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.
Databáze:	OpenAIRE
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