A highly efficient growth mechanism of polycyclic aromatic hydrocarbons

2010 ◽  
Vol 12 (10) ◽  
pp. 2427 ◽  
Author(s):  
Bikau Shukla ◽  
Mitsuo Koshi
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Growth Mechanism ◽  
Aromatic Hydrocarbons ◽  
Highly Efficient ◽  
Polycyclic Aromatic

scholarly journals Formation Mechanism of Benzo(a)pyrene: One of the Most Carcinogenic Polycyclic Aromatic Hydrocarbons (PAH)

Molecules ◽  
2019 ◽  
Vol 24 (6) ◽  
pp. 1040 ◽  
Author(s):  
Edina Reizer ◽  
Imre Csizmadia ◽  
Árpád Palotás ◽  
Béla Viskolcz ◽  
Béla Fiser
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Growth Mechanism ◽  
Aromatic Hydrocarbons ◽  
Energy Levels ◽  
Chemical Species ◽  
Polycyclic Aromatic ◽  
Global Concern ◽  
The Difference ◽  
Intramolecular Hydrogen ◽  
Deep Exploration

The formation of polycyclic aromatic hydrocarbons (PAHs) is a strong global concern due to their harmful effects. To help the reduction of their emissions, a crucial understanding of their formation and a deep exploration of their growth mechanism is required. In the present work, the formation of benzo(a)pyrene was investigated computationally employing chrysene and benz(a)anthracene as starting materials. It was assumed a type of methyl addition/cyclization (MAC) was the valid growth mechanism in this case. Consequently, the reactions implied addition reactions, ring closures, hydrogen abstractions and intramolecular hydrogen shifts. These steps of the mechanism were computed to explore benzo(a)pyene formation. The corresponding energies of the chemical species were determined via hybrid density funcional theory (DFT), B3LYP/6-31+G(d,p) and M06-2X/6-311++G(d,p). Results showed that the two reaction routes had very similar trends energetically, the difference between the energy levels of the corresponding molecules was just 6.13 kJ/mol on average. The most stable structure was obtained in the benzo(a)anthracene pathway.

Synthesis of highly efficient asphalt-based carbon for adsorption of polycyclic aromatic hydrocarbons and diesel from emulsified aqueous phase

2020 ◽  
Vol 30 (5) ◽  
pp. 555-567
Author(s):  
Faisal M. Alissa ◽  
Dauda Mohammed ◽  
Abdalghaffar M. Osman ◽  
Chanbasha Basheer ◽  
Mohammad Nahid Siddiqui ◽  
...  
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Aqueous Phase ◽  
Aromatic Hydrocarbons ◽  
Highly Efficient ◽  
Polycyclic Aromatic
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