Prediction of Fenton oxidation positions in polycyclic aromatic hydrocarbons by Frontier electron density

Chemosphere ◽  
2001 ◽  
Vol 42 (4) ◽  
pp. 431-435 ◽  
Author(s):  
Byung-Dae Lee ◽  
Mamoru Iso ◽  
Masaaki Hosomi
2016 ◽  
Vol 18 (17) ◽  
pp. 11792-11799 ◽  
Author(s):  
Mar Estévez-Fregoso ◽  
Jesús Hernández-Trujillo

Electron delocalization allows us to study the similarity and aromaticity of PAHs in excited states, and can be correlated with the excitation energies.


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