A DFT-Based Investigation of Hydrogen Abstraction Reactions from Methylated Polycyclic Aromatic Hydrocarbons

ChemPhysChem ◽  
2008 ◽  
Vol 9 (16) ◽  
pp. 2349-2358 ◽  
Author(s):  
Karen Hemelsoet ◽  
Veronique Van Speybroeck ◽  
Michel Waroquier
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Aromatic Hydrocarbons ◽  
Hydrogen Abstraction ◽  
Polycyclic Aromatic

scholarly journals C14H10 Polycyclic Aromatic Hydrocarbons Formation by Acetylene Addition to Naphthalenyl Radicals Observed

2021 ◽  
Author(s):  
Jeehyun Yang ◽  
Mica C. Smith ◽  
Matthew Brian Prendergast ◽  
Te-Chun Chu ◽  
William H. Green
Keyword(s):  
Public Health ◽  
Polycyclic Aromatic Hydrocarbons ◽  
Environmental Pollution ◽  
Aromatic Hydrocarbons ◽  
Hydrogen Abstraction ◽  
Significant Source ◽  
Substantial Impact ◽  
Polycyclic Aromatic

The formation of polycyclic aromatic hydrocarbons (PAHs) during combustion has a substantial impact on environmental pollution and public health. The hydrogen-abstraction-acetylene-addition (HACA) mechanism is expected to be a significant source...

Reaction kinetics of hydrogen abstraction from polycyclic aromatic hydrocarbons by H atoms

2017 ◽  
Vol 19 (45) ◽  
pp. 30772-30780 ◽  
Author(s):  
Dingyu Hou ◽  
Xiaoqing You
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Reaction Kinetics ◽  
Aromatic Hydrocarbons ◽  
Rate Constants ◽  
Hydrogen Abstraction ◽  
Polycyclic Aromatic ◽  
Kinetics Of

We studied how the PAH structure, site, and size affect the rate constants of hydrogen abstraction reactions of PAH systematically.

Hydrogen abstraction of alkyl radicals from polycyclic aromatic hydrocarbons and heterocyclic aromatic hydrocarbons

2021 ◽  
Vol 232 ◽  
pp. 116342
Author(s):  
Yu-Hui Wang ◽  
Li-Tao Wang ◽  
Zhi-Zhen Yao ◽  
Jun-Jian Yin ◽  
Zi-Bin Huang ◽  
...  
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Aromatic Hydrocarbons ◽  
Hydrogen Abstraction ◽  
Alkyl Radicals ◽  
Polycyclic Aromatic

Thermochemistry and Kinetics of Hydrogen Abstraction by Methyl Radical from Polycyclic Aromatic Hydrocarbons

2006 ◽  
Vol 110 (50) ◽  
pp. 13624-13631 ◽  
Author(s):  
Karen Hemelsoet ◽  
Veronique Van Speybroeck ◽  
Damian Moran ◽  
Guy B. Marin ◽  
Leo Radom ◽  
...  
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Aromatic Hydrocarbons ◽  
Hydrogen Abstraction ◽  
Methyl Radical ◽  
Polycyclic Aromatic ◽  
Kinetics Of
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