scholarly journals Atmospheric chemical reaction mechanism and kinetics of 1,2-bis(2,4,6-tribromophenoxy)ethane initiated by OH radical: a computational study

RSC Advances ◽  
2017 ◽  
Vol 7 (16) ◽  
pp. 9484-9494 ◽  
Author(s):  
Qi Yu ◽  
Hong-Bin Xie ◽  
Tianchi Li ◽  
Fangfang Ma ◽  
Zihao Fu ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Chemical Reaction ◽  
Computational Study ◽  
Oh Radical ◽  
Chemical Reaction Mechanism ◽  
Mechanism And Kinetics ◽  
Kinetics Of

The mechanism and kinetics of OH-initiated oxidation of BTBPE, an alternative of PBDEs, were investigated.

Computational study of the reaction mechanism and kinetics of ethyl acrylate ozonolysis in atmosphere

2012 ◽  
Vol 402 ◽  
pp. 6-13 ◽  
Author(s):  
Yanhui Sun ◽  
Haijie Cao ◽  
Dandan Han ◽  
Jing Li ◽  
Maoxia He ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Computational Study ◽  
Ethyl Acrylate ◽  
Mechanism And Kinetics ◽  
Kinetics Of

scholarly journals Computational Study of the Reaction Mechanism and Kinetics of CH3CHC(CH3)COOCH3 Ozonolysis

2013 ◽  
Vol 29 (11) ◽  
pp. 2313-2320
Author(s):  
ZHANG Tian-Lei ◽  
◽  
WANG Wei-Na ◽  
LIU Chang ◽  
LU Na ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Computational Study ◽  
Mechanism And Kinetics ◽  
Kinetics Of

Investigation of the Reaction Mechanism and Kinetics of Iodic Acid with OH Radical Using Quantum Chemistry

2017 ◽  
Vol 1 (4) ◽  
pp. 227-235 ◽  
Author(s):  
Sarah Khanniche ◽  
Florent Louis ◽  
Laurent Cantrel ◽  
Ivan Černušák
Keyword(s):  
Reaction Mechanism ◽  
Quantum Chemistry ◽  
Oh Radical ◽  
Iodic Acid ◽  
Mechanism And Kinetics ◽  
Kinetics Of

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.

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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