Ultraviolet photoelectron studies of methyl substituted crysenes

Ultraviolet photoelectron spectroscopy and CNDO S3 molecular orbital calculations have been employed to investigate the ground-state electronic structure of all six of the monomethyl-substituted crysenes including the highly carcinogenic 5-methylcrysene. The photoelectron results yield ionization po...

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Bibliographic Details
Published inBiochemical and biophysical research communications Vol. 103; no. 1; pp. 25 - 30
Main Authors Shahbaz, M., Akiyama, I., LeBreton, P.R.
Format Journal Article
LanguageEnglish
Published United States Elsevier Inc 16.11.1981
Subjects
Chrysenes
Molecular Conformation
Phenanthrenes
Spectrophotometry, Ultraviolet
Structure-Activity Relationship
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Summary:Ultraviolet photoelectron spectroscopy and CNDO S3 molecular orbital calculations have been employed to investigate the ground-state electronic structure of all six of the monomethyl-substituted crysenes including the highly carcinogenic 5-methylcrysene. The photoelectron results yield ionization potentials for the five highest occupied π orbitals in each of these molecules. The data has been employed to test whether the radical cation theory of hydrocarbon carcinogenicity applies to methyl substituted crysenes.
Bibliography:ObjectType-Article-1
SourceType-Scholarly Journals-1
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ISSN:0006-291X
1090-2104
DOI:10.1016/0006-291X(81)91655-7