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Theoretical evaluation of substituted polycyclic aromatic hydrocarbons as emerging pollutant phototoxins
- 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