The gas-phase reaction between silylene and 2-butyne: kinetics, isotope studies, pressure dependence studies and quantum chemical calculations

2009 ◽  
Vol 11 (26) ◽  
pp. 5331 ◽  
Author(s):  
Rosa Becerra ◽  
J. Pat Cannady ◽  
Guy Dormer ◽  
Robin Walsh
Keyword(s):  
Gas Phase ◽  
Quantum Chemical Calculations ◽  
Pressure Dependence ◽  
Quantum Chemical ◽  
Phase Reaction ◽  
Gas Phase Reaction ◽  
Isotope Studies

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.

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>

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>

Rate coefficients for the gas-phase reaction of OH radicals with dimethyl sulfide: temperature and O2partial pressure dependence

2006 ◽  
Vol 8 (6) ◽  
pp. 728-736 ◽  
Author(s):  
Mihaela Albu ◽  
Ian Barnes ◽  
Karl H. Becker ◽  
Iulia Patroescu-Klotz ◽  
Raluca Mocanu ◽  
...  
Keyword(s):  
Gas Phase ◽  
Pressure Dependence ◽  
Dimethyl Sulfide ◽  
Rate Coefficients ◽  
Oh Radicals ◽  
Phase Reaction ◽  
Gas Phase Reaction

Kinetic isotope studies of the gas-phase reaction (H,D,Mu)+HBr→(H,D,Mu)H+Br

1994 ◽  
Vol 87 (1) ◽  
pp. 885-898 ◽  
Author(s):  
Gillian C. Lynch ◽  
Donald G. Truhlar ◽  
Franklin B. Brown ◽  
Jian-guo Zhao
Keyword(s):  
Gas Phase ◽  
Phase Reaction ◽  
Gas Phase Reaction ◽  
Kinetic Isotope ◽  
Isotope Studies
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