scholarly journals Bonding in Polycyclic Aromatic Hydrocarbons in Terms of the Electron Density and of Electron Delocalization.

2005 ◽  
Vol 109 (47) ◽  
pp. 10798-10798 ◽  
Author(s):  
Chérif F. Matta ◽  
Jesús Hernández-Trujillo
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Electron Density ◽  
Aromatic Hydrocarbons ◽  
Electron Delocalization ◽  
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.

scholarly journals Visualizing electron delocalization in contorted polycyclic aromatic hydrocarbons

2021 ◽  
Vol 12 (39) ◽  
pp. 13092-13100
Author(s):  
Albert Artigas ◽  
Denis Hagebaum-Reignier ◽  
Yannick Carissan ◽  
Yoann Coquerel
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Polycyclic Aromatic Hydrocarbon ◽  
Aromatic Hydrocarbon ◽  
Aromatic Hydrocarbons ◽  
Van Der Waals ◽  
Electron Delocalization ◽  
Magnetic Shielding ◽  
Contour Maps ◽  
Polycyclic Aromatic

Electron delocalization in contorted polycyclic aromatic hydrocarbon (PAH) molecules was examined through 3D isotropic magnetic shielding (IMS) contour maps built around the molecules using pseudo-van der Waals surfaces.

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