Singlet (1Δg) O2 as an efficient tropospheric oxidizing agent: the gas phase reaction with the simplest Criegee intermediate

2020 ◽  
Vol 22 (35) ◽  
pp. 19870-19876
Author(s):  
Saptarshi Sarkar ◽  
Biman Bandyopadhyay
Keyword(s):  
Gas Phase ◽  
Quantum Chemical ◽  
Chemical Kinetic ◽  
Phase Reaction ◽  
Oxidizing Agent ◽  
Gas Phase Reaction ◽  
Kinetic Calculations ◽  
High Level

The reaction between CH2OO and 1Δg O2 has been investigated by means of high level quantum chemical and chemical kinetic calculations.

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>

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>

Is a Gas-Phase Cannizzaro-Type Reaction Perspective?

1997 ◽  
Vol 62 (2) ◽  
pp. 147-153 ◽  
Author(s):  
Libuše Šroubková ◽  
Václav Horák ◽  
Rudolf Zahradník
Keyword(s):  
Gas Phase ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Radical Anions ◽  
Phase Reaction ◽  
Gas Phase Reaction ◽  
Type Reaction ◽  
Cannizzaro Reaction ◽  
Significant Difference

Quantum chemical calculations for model processes CH2=O + CH2=O-• ⇌ CH3O- + CH=O• and C6H5CH=O + C6H5CH=O-• ⇌ C6H5CH2O- + C6H5C=O• indicate convincingly their endoergicity. Therefore, spontaneous gas-phase Cannizzaro-type reaction between formaldehyde and benzaldehyde and their radical anions is unlikely to occur. This suggests a significant difference between the gas phase reaction under investigation and the classical Cannizzaro reaction.

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

scholarly journals Influence of Water on the Gas-Phase Reaction of Dimethyl Sulfide with BrO in the Marine Boundary Layer

ACS Omega ◽  
2021 ◽  
Vol 6 (3) ◽  
pp. 2410-2419
Author(s):  
Junyao Li ◽  
Narcisse T. Tsona ◽  
Shanshan Tang ◽  
Xiuhui Zhang ◽  
Lin Du
Keyword(s):  
Boundary Layer ◽  
Gas Phase ◽  
Dimethyl Sulfide ◽  
Marine Boundary Layer ◽  
Phase Reaction ◽  
Gas Phase Reaction ◽  
Influence Of Water

Preparation of SiC hollow particles by gas-phase reaction in the SiH4-CH4-H2 system

1989 ◽  
Vol 24 (10) ◽  
pp. 3679-3685 ◽  
Author(s):  
C. H. Pai ◽  
K. Koumoto ◽  
S. Takeda ◽  
H. Yanagida
Keyword(s):  
Gas Phase ◽  
Phase Reaction ◽  
Hollow Particles ◽  
Gas Phase Reaction
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