scholarly journals Ab initio studies on the van der Waals complexes of polycyclic aromatic hydrocarbons. I. Benzene–naphthalene complex

2002 ◽  
Vol 116 (18) ◽  
pp. 7902-7909 ◽  
Author(s):  
Nam Ki Lee ◽  
Soonyong Park ◽  
Seong Keun Kim
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Ab Initio ◽  
Aromatic Hydrocarbons ◽  
Van Der Waals ◽  
Van Der Waals Complexes ◽  
Polycyclic Aromatic

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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