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Theoretical evaluation of substituted polycyclic aromatic hydrocarbons as emerging pollutant phototoxins

Authors :
W. Saroian
K. Rowberg
N. Nataraj
L. Kang
Source :
WIT Transactions on Ecology and the Environment.
Publication Year :
2008
Publisher :
WIT Press, 2008.

Abstract

Phototoxicity potential was predicted for 88 substituted PAHs. The geometry of all PAHs was optimized and the molecular orbital energies were calculated using AM1 Hamiltonian. The highest occupied molecular orbital energy (EHOMO) and the lowest unoccupied molecular orbital energy (ELUMO) were used to calculate the energy gap (EHOMO−ELUMO). The energy gap was used to predict phototoxicity for chloro-, bromo-, nitroand methyl-substituted PAHs. Of the 88 compounds in the study, only nitro substituents on carbazole were predicted to induce phototoxicity of the nonphototoxic parent.

Details

ISSN :
17433541 and 1746448X
Database :
OpenAIRE
Journal :
WIT Transactions on Ecology and the Environment
Accession number :
edsair.doi...........e1bac5217bee0e651a69712d9886e3c7
Full Text :
https://doi.org/10.2495/wp080321