Ab initio calculation of through-space magnetic shielding of linear polycyclic aromatic hydrocarbons (acenes): Extent of aromaticity

2009 ◽  
Vol 27 (6) ◽  
pp. 689-692 ◽  
Author(s):  
Ned H. Martin ◽  
Brian W. Caldwell ◽  
Katie P. Carlson ◽  
Matthew R. Teague
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Ab Initio ◽  
Aromatic Hydrocarbons ◽  
Ab Initio Calculation ◽  
Magnetic Shielding ◽  
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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