Modeling the Charge Transfer between Alkali Metals and Polycyclic Aromatic Hydrocarbons Using Electronic Structure Methods

2010 ◽  
Vol 114 (37) ◽  
pp. 10326-10333 ◽  
Author(s):  
Thomas A. Baker ◽  
Martin Head-Gordon
Keyword(s):  
Electronic Structure ◽  
Polycyclic Aromatic Hydrocarbons ◽  
Charge Transfer ◽  
Aromatic Hydrocarbons ◽  
Alkali Metals ◽  
Electronic Structure Methods ◽  
Polycyclic Aromatic

scholarly journals Synthesis and Properties of NitroHPHAC: The First Example of Substitution Reaction on HPHAC

Molecules ◽  
2020 ◽  
Vol 25 (11) ◽  
pp. 2486
Author(s):  
Yoshiki Sasaki ◽  
Masayoshi Takase ◽  
Shigeki Mori ◽  
Hidemitsu Uno
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Charge Transfer ◽  
Functional Groups ◽  
Radical Cation ◽  
Aromatic Hydrocarbons ◽  
Substitution Reaction ◽  
Intramolecular Charge Transfer ◽  
Direct Introduction ◽  
Polycyclic Aromatic

Hexapyrrolohexaazacoronene (HPHAC) is one of the N-containing polycyclic aromatic hydrocarbons in which six pyrroles are fused circularly around a benzene. Despite the recent development of HPHAC analogues, there is no report on direct introduction of functional groups into the HPHAC skeleton. This work reports the first example of nitration reaction of decaethylHPHAC. The structures of nitrodecaethylHPHAC including neutral and two oxidized species (radical cation and dication), intramolecular charge transfer (ICT) character, and global aromaticity of the dication are discussed.

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