The atmospheric oxidation mechanism and kinetics of 1,3,5-trimethylbenzene initiated by OH radicals – a theoretical study

2017 ◽  
Vol 41 (18) ◽  
pp. 10259-10271 ◽  
Author(s):  
S. Ponnusamy ◽  
L. Sandhiya ◽  
K. Senthilkumar
Keyword(s):  
Theoretical Study ◽  
Oxidation Mechanism ◽  
Peroxy Radical ◽  
Ring Closure ◽  
Oh Radicals ◽  
Oh Radical ◽  
Radical Ring ◽  
Atmospheric Fate ◽  
Mechanism And Kinetics ◽  
Kinetics Of

The atmospheric fate of 1,3,5-trimethylbenzene is determined by OH-radical addition, and subsequent bicyclic peroxy radical ring closure and ring breaking pathways.

Theoretical study on the reaction mechanism of OH radical with Z(E)-CF3CHCHF

2019 ◽  
Vol 21 (3) ◽  
pp. 1367-1374 ◽  
Author(s):  
Chao Xu ◽  
Chaoyang Wang ◽  
Bo Li ◽  
Linping Hu ◽  
Feng Long Gu
Keyword(s):  
Reaction Mechanism ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Theoretical Study ◽  
Oh Radicals ◽  
Oh Radical ◽  
Transformation Mechanism ◽  
Mechanism And Kinetics ◽  
Kinetics Of

The comprehensive transformation mechanism and kinetics of Z(E)-CF3CHCHF initiated by OH radicals were investigated by performing quantum chemical calculations.

Atmospheric oxidation mechanism and kinetics of 2-bromo-4,6-dinitroaniline by OH radicals – a theoretical study

2019 ◽  
Vol 21 (37) ◽  
pp. 21109-21127
Author(s):  
M. Gnanaprakasam ◽  
G. Saranya ◽  
S. Bandaru ◽  
N. J. English ◽  
K. Senthilkumar
Keyword(s):  
Theoretical Study ◽  
Oxidation Mechanism ◽  
Urban Environments ◽  
Atmospheric Oxidation ◽  
Oh Radicals ◽  
Atmospheric Effects ◽  
Mechanism And Kinetics ◽  
Kinetics Of

2-Bromo-4,6-dinitroaniline (BNA) is identified as a domestic-dust pollutant in urban environments, with deleterious atmospheric effects.

Products, mechanism, and kinetics of OH radical-initiated oxidation degradation of 2,4,4′-trichlorobiphenyl in the atmosphere

RSC Advances ◽  
2016 ◽  
Vol 6 (66) ◽  
pp. 61794-61802 ◽  
Author(s):  
Yanhui Sun ◽  
Qingzhu Zhang ◽  
Wenxing Wang
Keyword(s):  
Polychlorinated Biphenyls ◽  
Oxidation Mechanism ◽  
Oxidation Products ◽  
Atmospheric Oxidation ◽  
Kinetic Properties ◽  
Oh Radical ◽  
Crucial Importance ◽  
Mechanism And Kinetics ◽  
Oxidation Degradation ◽  
Kinetics Of

To better understand the behavior, fate and oxidation products of polychlorinated biphenyls (PCBs) in the atmosphere, probing the atmospheric oxidation mechanism and kinetic properties of PCBs is of crucial importance.

OH-initiated oxidation mechanism and kinetics of organic sunscreen benzophenone-3: A theoretical study

2016 ◽  
Vol 70 (6) ◽  
Author(s):  
Ming-Guo Peng ◽  
Hua-Jie Li ◽  
Er-Deng Du ◽  
Hong-Qi Feng ◽  
Juan-Lin Wang ◽  
...  
Keyword(s):  
Aromatic Ring ◽  
Density Functional ◽  
Reaction Pathway ◽  
Oxidation Mechanism ◽  
Oh Radical ◽  
Chemical Reaction Mechanism ◽  
The Density Functional Theory ◽  
Mechanism And Kinetics ◽  
Favorable Reaction ◽  
Kinetics Of

AbstractBenzophenone-3 (BP-3), as an important organic UV filter, is widely used in the sunscreen, cosmetic, and personal care products. The chemical reaction mechanism and kinetics of BP-3 degradation initiated by hydroxyl (OH) radical was investigated in the atmosphere based on the density functional theory (DFT). The results showed that the OH radical is more easily added to the C3 position of the aromatic ring (pathway 3), while the H atom abstraction from the OH group on the aromatic ring (pathway 23) is an energetically favorable reaction pathway. At ambient temperature, 298 K, the overall rate constant for the primary reaction is about 1.50 × 10

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