Water-catalysis in the gas phase reaction of dithioformic acid with hydroxyl radical: global reaction route mapping of oxidative pathways for hydrogen abstraction

RSC Advances ◽  
2015 ◽  
Vol 5 (63) ◽  
pp. 50989-50998 ◽  
Author(s):  
Gurpreet Kaur ◽  
Vikas Vikas
Keyword(s):  
Gas Phase ◽  
Hydrogen Abstraction ◽  
Phase Reaction ◽  
Reaction Route ◽  
Gas Phase Reaction ◽  
Catalytic Role ◽  
Global Reaction ◽  
Single Water Molecule ◽  
Quantum Mechanical Computations

Through the advanced quantum mechanical computations, this work investigates the catalytic-role of single water-molecule during hydrogen abstraction, in dithioformic acid, by the OH radical.

Impact of water on the BrO + HO2 gas-phase reaction: mechanism, kinetics and products

2019 ◽  
Vol 21 (36) ◽  
pp. 20296-20307 ◽  
Author(s):  
Narcisse T. Tsona ◽  
Shanshan Tang ◽  
Lin Du
Keyword(s):  
Reaction Mechanism ◽  
Gas Phase ◽  
Hydrogen Abstraction ◽  
Phase Reaction ◽  
Gas Phase Reaction

The role of water in preventing the barrierless hydrogen abstraction in the BrO + HO2 reaction is highlighted.

scholarly journals Role of (H2O)n (n = 1–2) in the Gas-Phase Reaction of Ethanol with Hydroxyl Radical: Mechanism, Kinetics, and Products

ACS Omega ◽  
2019 ◽  
Vol 4 (3) ◽  
pp. 5805-5817 ◽  
Author(s):  
Li Xu ◽  
Narcisse T. Tsona ◽  
Shanshan Tang ◽  
Junyao Li ◽  
Lin Du
Keyword(s):  
Hydroxyl Radical ◽  
Gas Phase ◽  
Radical Mechanism ◽  
Phase Reaction ◽  
Gas Phase Reaction

Prediction of Alkanolamine pKa Values by Combined Molecular Dynamics Free Energy Simulations and ab initio Calculations

2019 ◽  
Author(s):  
Javad Noroozi ◽  
William Smith
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Ab Initio Calculations ◽  
Gas Phase ◽  
Quantum Chemical ◽  
Phase Reaction ◽  
Pka Values ◽  
Gas Phase Reaction ◽  
Reaction Free Energy ◽  
Energy Simulations

We use molecular dynamics free energy simulations in conjunction with quantum chemical calculations of gas phase reaction free energy to predict alkanolamines pka values. <br>

Metabolic alteration of Methylococcus capsulatus str. Bath during a microbial gas-phase reaction

2021 ◽  
Vol 330 ◽  
pp. 125002
Author(s):  
Yan-Yu Chen ◽  
Yuki Soma ◽  
Masahito Ishikawa ◽  
Masatomo Takahashi ◽  
Yoshihiro Izumi ◽  
...  
Keyword(s):  
Gas Phase ◽  
Phase Reaction ◽  
Methylococcus Capsulatus ◽  
Gas Phase Reaction ◽  
Metabolic Alteration
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