A comprehensive view of the gas-phase reaction of fluoride ions and acetic acid derivatives

1990 ◽  
pp. 773 ◽  
Author(s):  
Jose M. Riveros
Keyword(s):  
Acetic Acid ◽  
Gas Phase ◽  
Phase Reaction ◽  
Fluoride Ions ◽  
Gas Phase Reaction ◽  
Comprehensive View

The gas-phase reaction of acetic acid with hydrogen bromide

1969 ◽  
Vol 22 (4) ◽  
pp. 713 ◽  
Author(s):  
NJ Daly ◽  
MF Gilligan
Keyword(s):  
Carbon Monoxide ◽  
Acetic Acid ◽  
Gas Phase ◽  
Rate Constant ◽  
Methyl Bromide ◽  
Hydrogen Bromide ◽  
Phase Reaction ◽  
Gas Phase Reaction ◽  
First Order ◽  
The Family

In the gas phase, acetic acid reacts with hydrogen bromide in the temperature range 412-492� to give methyl bromide, carbon monoxide, and water. The reaction is first order in each reagent, and the variation of rate constant with temperature is described by the equation �� ����������������� k2 = 1011.67exp(-30400/RT) ml mole-1 sec-1 Possible transition states for the reaction are examined. A mechanism involving an intermediate of the type CH3CO+Br- is possible if the reaction is of the family represented by the hydrogen bromide catalysed decompositions of trimethylacetic, isobutyric, and propionic acids.

Electron impact studies. XCVII. Acetic anhydride[α,α'-D2]. Synthesis and negative ion molecule reactions. An ion cyclotron resonance study

1975 ◽  
Vol 28 (9) ◽  
pp. 1993 ◽  
Author(s):  
JC Wilson ◽  
JH Bowie
Keyword(s):  
Acetic Acid ◽  
Acetic Anhydride ◽  
Gas Phase ◽  
Cyclotron Resonance ◽  
Negative Ion ◽  
Ion Cyclotron Resonance ◽  
Acetate Anion ◽  
Phase Reaction ◽  
Gas Phase Reaction ◽  
Ion Molecule Reactions

Acetic anhydride[α,α?-D2] has been synthesized in near-quantitative yield by the reaction between acetic acid[α-D] and dicyclohexylcarbodiimide. The gas-phase reaction between the acetate anion and acetic anhydride[α,α-D2] yields a 1 : 1 adduct which decomposes by loss of CH2CO and CHDCO so that kH/kD is 1.2 when the ion- transit time is 10-3-10-4 s, and 2.0 at 10-1-10-2 s.

Gas-Phase Reaction of NH2+ with Acetic Acid: Implications in Astrochemistry

2008 ◽  
Vol 4 (12) ◽  
pp. 2085-2093 ◽  
Author(s):  
Laura Largo ◽  
Víctor M. Rayón ◽  
Carmen Barrientos ◽  
Antonio Largo ◽  
Pilar Redondo
Keyword(s):  
Acetic Acid ◽  
Gas Phase ◽  
Phase Reaction ◽  
Gas Phase Reaction

The gas-phase reaction of methyl acetate and hydrogen bromide

1971 ◽  
Vol 24 (9) ◽  
pp. 1823
Author(s):  
NJ Daly ◽  
MF Gilligan
Keyword(s):  
Acetic Acid ◽  
Gas Phase ◽  
Kinetic Data ◽  
Methyl Acetate ◽  
Hydrogen Bromide ◽  
Mesityl Oxide ◽  
Phase Reaction ◽  
Gas Phase Reaction ◽  
First Order ◽  
Order Form

In the gas phase methyl acetate reacts with hydrogen bromide over the range 419-497� to give methyl bromide, carbon monoxide, and methanol. Rate constants first order in both ester and hydrogen bromide are calculated from initial slopes, and are described by the equation �������������������� k2 = 1012.29exp(-32312/RT) ml mol-1 s-1 Kinetic data depart from this second-order form at early stages of the reaction. The addition of methanol can reduce the value of k2 to zero. A mechanism involving the reversible step : ������������������������ CH3COOCH3+HBr ↔ CH3OH+A* is proposed. The intermediate reacts with isobutene to form mesityl oxide, and is considered identical with that formed in the reaction of acetic acid with hydrogen bromide.

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>

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