Strong Acidity of Some Polycyclic Aromatic Compounds Annulated to a Cyclopentadiene Moiety and Their Cyano Derivatives - A Density Functional B3LYP Study

2005 ◽  
Vol 2005 (16) ◽  
pp. 3571-3580 ◽  
Author(s):  
Robert Vianello ◽  
Zvonimir B. Maksić
Keyword(s):  
Aromatic Compounds ◽  
Density Functional ◽  
Polycyclic Aromatic Compounds ◽  
Strong Acidity ◽  
Polycyclic Aromatic

scholarly journals Thermodynamic and Theoretical Study of the Preparation of New Buckyballs from Corannulene, Coronene, and Circulene

2013 ◽  
Vol 2013 ◽  
pp. 1-8 ◽  
Author(s):  
Hasan R. Obayes ◽  
Ghadah H. Alwan ◽  
Ahmed A. Al-Amiery ◽  
Abdul Amir H. Kadhum ◽  
Abu Bakar Mohamad
Keyword(s):  
Aromatic Compounds ◽  
Density Functional ◽  
Theoretical Study ◽  
Energy Levels ◽  
Polycyclic Aromatic Compounds ◽  
Functional Theory ◽  
Gap Energy ◽  
Hydrogen Molecules ◽  
Polycyclic Aromatic ◽  
Molecular Dimensions

We applied density functional theory (DFT) to study three polycyclic aromatic compounds (PAHs), corannulene, coronene, and circulene, for the preparation of twelve new buckyballs with molecular dimensions of less than a nanometer. The results showed that the corannulene molecule is bowl-shaped, the coronene molecule is planar, and the circulene molecule has a unique saddle-shaped structure. Cyclic polymerization of the three molecules can be used to prepare new buckyballs, and this process produces hydrogen molecules. The most symmetric buckyball is also the most stable based on the values of the HOMO energy levels and has the most efficient gap energy, making it potentially useful for solar cell applications.

Rapid Construction of Fold-Line-Shaped BN-Embedded Polycyclic Aromatic Compounds through Diels–Alder Reaction

2019 ◽  
Vol 85 (1) ◽  
pp. 241-247
Author(s):  
Peng-Fei Zhang ◽  
Fang-Dong Zhuang ◽  
Ze-Hao Sun ◽  
Yang Lu ◽  
Jie-Yu Wang ◽  
...  
Keyword(s):  
Aromatic Compounds ◽  
Alder Reaction ◽  
Diels Alder ◽  
Polycyclic Aromatic Compounds ◽  
Diels Alder Reaction ◽  
Fold Line ◽  
Rapid Construction ◽  
Polycyclic Aromatic
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