Theoretical Investigations on the Mechanism and Kinetics of OH Radical Initiated Reactions of Monochloroacetic Acid

2017 ◽  
Vol 121 (32) ◽  
pp. 6028-6035 ◽  
Author(s):  
R. Bhuvaneswari ◽  
L. Sandhiya ◽  
K. Senthilkumar
Keyword(s):  
Monochloroacetic Acid ◽  
Oh Radical ◽  
Theoretical Investigations ◽  
Mechanism And Kinetics ◽  
Kinetics Of

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.

scholarly journals Theoretical Study of C2H5 + NCO Reaction: Mechanism and Kinetics

2018 ◽  
Vol 2018 ◽  
pp. 1-8 ◽  
Author(s):  
Nan-Nan Wu ◽  
Shun-li OuYang ◽  
Liang Li
Keyword(s):  
Low Temperatures ◽  
High Pressures ◽  
Theoretical Study ◽  
Single Point ◽  
Structure Information ◽  
Theoretical Investigations ◽  
Mechanism And Kinetics ◽  
Combustion Processes ◽  
Low Pressures ◽  
Kinetics Of

Theoretical investigations are performed on mechanism and kinetics of the reactions of ethyl radical C2H5 with NCO radical. The electronic structure information of the PES is obtained at the B3LYP/6-311++G(d,p) level of theory, and the single-point energies are refined by the CCSD(T)/6-311+G(3df,2p) level of theory. The rate constants for various product channels of the reaction in the temperature range of 200–2000 K are predicted by performing VTST and RRKM calculations. The calculated results show that both the N and O atoms of the NCO radical can attack the C atom of C2H5 via a barrierless addition mechanism to form two energy-rich intermediates IM1 C2H5NCO (89.1 kcal/mol) and IM2 C2H5OCN (64.7 kcal/mol) on the singlet PES. Then they both dissociate to produce bimolecular products P1 C2H4 + HOCN and P2 C2H4 + HNCO. At high temperatures or low pressures, the reaction channel leading to bimolecular product P2 is dominant and the channel leading to P1 is the secondary, while, at low temperatures and high pressures, the collisional stabilization of the intermediate plays an important role and as a result IM2 becomes the primary product. The present results will enrich our understanding of the chemistry of the NCO radical in combustion processes.

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
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