Probing the kinetic energy-release dynamics of H-atom products from the gas-phase reaction of O(3P) with vinyl radical C2H3

2014 ◽  
Vol 16 (43) ◽  
pp. 23679-23685 ◽  
Author(s):  
Su-Chan Jang ◽  
Jong-Ho Choi
Keyword(s):  
Kinetic Energy ◽  
Energy Release ◽  
Gas Phase ◽  
Kinetic Energy Release ◽  
Phase Reaction ◽  
Gas Phase Reaction ◽  
Vinyl Radical

Product kinetic energy release distributions as a probe of the energetics and mechanisms of organometallic reactions involving the formation of metallacyclobutanes in the gas phase

1989 ◽  
Vol 111 (6) ◽  
pp. 1991-2001 ◽  
Author(s):  
Petra A. M. Van Koppen ◽  
Denley B. Jacobson ◽  
Andreas Illies ◽  
Michael T. Bowers ◽  
Maureen Hanratty ◽  
...  
Keyword(s):  
Kinetic Energy ◽  
Energy Release ◽  
Gas Phase ◽  
Kinetic Energy Release ◽  
Organometallic Reactions

Peter J Derrick and the Grand Scale ‘Magnificent Mass Machine’ mass spectrometer at Warwick

2017 ◽  
Vol 23 (6) ◽  
pp. 319-326 ◽  
Author(s):  
AW Colburn ◽  
Peter J Derrick ◽  
Richard D Bowen
Keyword(s):  
Kinetic Energy ◽  
Energy Release ◽  
Gas Phase ◽  
Mass Spectrometer ◽  
Methyl Ether ◽  
Kinetic Energy Release ◽  
Neutral Complex ◽  
Ethyl Radical ◽  
Unpublished Work ◽  
Distonic Ions

The value of the Grand Scale ‘Magnificent Mass Machine’ mass spectrometer in investigating the reactivity of ions in the gas phase is illustrated by a brief analysis of previously unpublished work on metastable ionised n-pentyl methyl ether, which loses predominantly methanol and an ethyl radical, with very minor contributions for elimination of ethane and water. Expulsion of an ethyl radical is interpreted in terms of isomerisation to ionised 3-pentyl methyl ether, via distonic ions and, possibly, an ion-neutral complex comprising ionised ethylcyclopropane and methanol. This explanation is consistent with the closely similar behaviour of the labelled analogues, C3H7CH2CD2OCH3+. and C3H7CD2CH2OCH3+., and is supported by the greater kinetic energy release associated with loss of ethane from ionised n-propyl methyl ether compared to that starting from directly generated ionised 3-pentyl methyl ether.

The structure and fragmentation of protonated carboxylic acids in the gas phase

1979 ◽  
Vol 57 (21) ◽  
pp. 2827-2833 ◽  
Author(s):  
Nora E. Middlemiss ◽  
Alex. G. Harrison
Keyword(s):  
Kinetic Energy ◽  
Energy Release ◽  
Gas Phase ◽  
Activation Barrier ◽  
Kinetic Energy Release ◽  
Drift Region ◽  
Metastable Peak ◽  
Butyl Esters ◽  
Peak Intensity ◽  
A Minor

Gaseous protonated acids fragment in the first drift region of a double focussing mass spectrometer to yield the corresponding acylium ion and water. The metastable peaks for this fragmentation reaction have been recorded for the protonated acids from acetic to valeric and the kinetic energy release distributions evaluated from the metastable peak shapes. The protonated acids were produced by dissociative ionization of the ethyl, propyl, and butyl esters. The results provide evidence for two structures for gaseous protonated acids. Fragmentation of the hydroxyl protonated structure, a minor contributor to the metastable peak intensity, shows a low kinetic energy release (T(most probable) = 0.02 eV) as would be expected for a simple bond fission reaction. Fragmentation of the carbonyl protonated acid, which represents the major part of the metastable peak, is accompanied by a muchlarger kinetic energy release (T(most probable) = 0.30 to 0.43 eV). This result is interpreted in terms of an activation barrier for fragmentation of the carbonyl protonated acid which is considerably greater than the reaction endothermicity, with the excess energy being partitioned between internal energy and kinetic energy of the fragments. The results indicate that the addition of the acylium ion to water in the gas phase to produce the carbonyl protonated acid has an activation energy barrier.

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

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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