Local Aromaticity in Polycyclic Aromatic Hydrocarbons: Electron Delocalization versus Magnetic Indices

2006 ◽  
Author(s):  
Patrick Bultinck ◽  
Stijn Fias ◽  
Robert Ponec
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Aromatic Hydrocarbons ◽  
Electron Delocalization ◽  
Polycyclic Aromatic ◽  
Local Aromaticity

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.

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.

Designing high-voltage carbonyl-containing polycyclic aromatic hydrocarbon cathode materials for Li-ion batteries guided by Clar's theory

2015 ◽  
Vol 3 (37) ◽  
pp. 19137-19143 ◽  
Author(s):  
Dihua Wu ◽  
Zhaojun Xie ◽  
Zhen Zhou ◽  
Panwen Shen ◽  
Zhongfang Chen
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Polycyclic Aromatic Hydrocarbon ◽  
Aromatic Hydrocarbon ◽  
High Voltage ◽  
Aromatic Hydrocarbons ◽  
Cathode Materials ◽  
Electron Delocalization ◽  
Li Ion Batteries ◽  
Polycyclic Aromatic ◽  
Li Ion

We examined the correlation between the electron delocalization (aromaticity) and the lithiation voltage of carbonyl-containing polycyclic aromatic hydrocarbons by computations.

Sign in / Sign up

Export Citation Format

Share Document