Polyradicals of Polycyclic Aromatic Hydrocarbons as Finite Size Models of Graphene: Highly Open-Shell Nature, Symmetry Breaking, and Enhanced-Edge Electron Density

2013 ◽  
Vol 117 (36) ◽  
pp. 8958-8968 ◽  
Author(s):  
Amarjeet Yadav ◽  
P. C. Mishra
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Symmetry Breaking ◽  
Electron Density ◽  
Aromatic Hydrocarbons ◽  
Finite Size ◽  
Open Shell ◽  
Polycyclic Aromatic

Electron delocalization and electron density of small polycyclic aromatic hydrocarbons in singlet excited states

2016 ◽  
Vol 18 (17) ◽  
pp. 11792-11799 ◽  
Author(s):  
Mar Estévez-Fregoso ◽  
Jesús Hernández-Trujillo
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Electron Density ◽  
Excited States ◽  
Aromatic Hydrocarbons ◽  
Electron Delocalization ◽  
Excitation Energies ◽  
Polycyclic Aromatic

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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