Reaction mechanism, energetics, and kinetics of the water-assisted thioformaldehyde + ˙OH reaction and the fate of its product radical under tropospheric conditions

2020 ◽  
Vol 22 (18) ◽  
pp. 10027-10042 ◽  
Author(s):  
Parandaman Arathala ◽  
Mark Katz ◽  
Rabi A. Musah
Keyword(s):  
Reaction Mechanism ◽  
Water Molecule ◽  
Oh Radical ◽  
Single Water Molecule ◽  
Kinetics Of

The reaction of thioformaldehyde with OH radical assisted by a single water molecule in the atmosphere is negligible.

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.

Exploring the role of a single water molecule in the tropospheric reaction of glycolaldehyde with an OH radical: a mechanistic and kinetics study

RSC Advances ◽  
2016 ◽  
Vol 6 (35) ◽  
pp. 29080-29098 ◽  
Author(s):  
Ramanpreet Kaur ◽  
Vikas Vikas
Keyword(s):  
Water Molecule ◽  
Hydrogen Abstraction ◽  
Oh Radical ◽  
Kinetics Study ◽  
Single Water Molecule ◽  
Atmospheric Reaction

This work reveals that though a single-water molecule decelerates the atmospheric reaction between the glycolaldehyde and OH radical, however, it facilitates the cis–​trans interconversion along the hydrogen-abstraction pathways.

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

A Computational Study Investigating the Energetics and Kinetics of the HNCO + (CH3)2NH Reaction Catalyzed by a Single Water Molecule

2017 ◽  
Vol 121 (44) ◽  
pp. 8465-8473 ◽  
Author(s):  
Arathala Parandaman ◽  
Chanin B. Tangtartharakul ◽  
Manoj Kumar ◽  
Joseph S. Francisco ◽  
Amitabha Sinha
Keyword(s):  
Water Molecule ◽  
Computational Study ◽  
Single Water Molecule ◽  
Kinetics Of

scholarly journals Reaction mechanism between small-sized Ce clusters and water molecules: an ab initio investigation on Cen + H2O

2019 ◽  
Vol 21 (7) ◽  
pp. 4006-4014 ◽  
Author(s):  
Rulong Zhou ◽  
Yang Yang ◽  
Seema Pande ◽  
Bingyan Qu ◽  
Dongdong Li ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Water Molecule ◽  
Ab Initio ◽  
Ground State ◽  
Reaction Pathways ◽  
Water Molecules ◽  
Ground State Structures ◽  
Single Water Molecule

Reactions of small-sized cerium clusters Cen (n = 1–3) with a single water molecule are systematically investigated theoretically. The ground state structures of the Cen/H2O complex and the reaction pathways between Cen + H2O are predicted.

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.

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