Reply to the ‘comment on “impact of water on the BrO + HO2 gas-phase reaction: mechanism, kinetics and products”’ by R. Chow, D. K. W. Mok, E. P. F. Lee and J. M. Dyke, Phys. Chem. Chem. Phys., 2021, 23, DOI: 10.1039/D0CP00222D

2021 ◽  
Vol 23 (10) ◽  
pp. 6316-6318
Author(s):  
Narcisse T. Tsona ◽  
Shanshan Tang ◽  
Lin Du
Keyword(s):  
Free Energy ◽  
Reaction Mechanism ◽  
Gas Phase ◽  
Chem Phys ◽  
Phase Reaction ◽  
Gas Phase Reaction ◽  
Energy Surfaces ◽  
Phys Chem Chem Phys

Free energy surfaces of the BrO + HO2 reaction on the singlet and triplet surfaces.

Comment on “Impact of water on the BrO + HO2 gas-phase reaction: mechanism, kinetics and products” by N. T. Tsona, S. Tang and L. Du, Phys. Chem. Chem. Phys., 2019, 21, 20296

2021 ◽  
Vol 23 (10) ◽  
pp. 6309-6315
Author(s):  
Ronald Chow ◽  
Daniel K. W. Mok ◽  
Edmond P. F. Lee ◽  
John M. Dyke
Keyword(s):  
Reaction Mechanism ◽  
Gas Phase ◽  
Chem Phys ◽  
Phase Reaction ◽  
Gas Phase Reaction ◽  
Computational Work ◽  
Phys Chem Chem Phys

The results of the work of Tsona et al. are at variance with the earlier computational work performed by Chow et al. (PCCP 2016, 18, 30554–30569). Reasons for this are presented.

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>

Gas-phase Reaction Mechanism of Allyl anion with N2O

2007 ◽  
Vol 23 (02) ◽  
pp. 217-222
Author(s):  
LIU Le-Yan ◽  
◽  
◽  
GENG Zhi-Yuan ◽  
ZHAO Cun-Yuan ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Gas Phase ◽  
Phase Reaction ◽  
Gas Phase Reaction

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.

Quantum mechanical approach to isoleucine+OH gas phase reaction. Mechanism and kinetics

2004 ◽  
Vol 676 (1-3) ◽  
pp. 97-103 ◽  
Author(s):  
Annia Galano ◽  
J.Raúl Alvarez-Idaboy ◽  
Esther Agacino-Valdés ◽  
Ma.Esther Ruiz-Santoyo
Keyword(s):  
Reaction Mechanism ◽  
Gas Phase ◽  
Quantum Mechanical ◽  
Phase Reaction ◽  
Gas Phase Reaction ◽  
Mechanical Approach ◽  
Mechanism And Kinetics ◽  
Quantum Mechanical Approach
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