scholarly journals Multigenerational Theoretical Study of Isoprene Peroxy Radical 1–5-Hydrogen Shift Reactions that Regenerate HOx Radicals and Produce Highly Oxidized Molecules

2018 ◽  
Vol 123 (4) ◽  
pp. 906-919 ◽  
Author(s):  
Ivan R. Piletic ◽  
Richard Howell ◽  
Libero J. Bartolotti ◽  
Tadeusz E. Kleindienst ◽  
Surender M. Kaushik ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Peroxy Radical ◽  
Hydrogen Shift

scholarly journals Theoretical kinetic study of the formic acid catalyzed Criegee intermediate isomerization: multistructural anharmonicity and atmospheric implications

2018 ◽  
Vol 20 (16) ◽  
pp. 10806-10814 ◽  
Author(s):  
M. Monge-Palacios ◽  
Matti P. Rissanen ◽  
Zhandong Wang ◽  
S. Mani Sarathy
Keyword(s):  
Carbon Atom ◽  
Formic Acid ◽  
Kinetic Study ◽  
Theoretical Study ◽  
Isomerization Reaction ◽  
Hydrogen Shift ◽  
Acid Catalyzed ◽  
Double Hydrogen

We performed a theoretical study on the double hydrogen shift isomerization reaction of a six carbon atom Criegee intermediate (C6-CI), catalyzed by formic acid (HCOOH), to produce vinylhydroperoxide (VHP), C6-CI + HCOOH → VHP + HCOOH.

The Importance of Peroxy Radical Hydrogen-Shift Reactions in Atmospheric Isoprene Oxidation

2019 ◽  
Vol 123 (4) ◽  
pp. 920-932 ◽  
Author(s):  
Kristian H. Møller ◽  
Kelvin H. Bates ◽  
Henrik G. Kjaergaard
Keyword(s):  
Peroxy Radical ◽  
Hydrogen Shift ◽  
Isoprene Oxidation

scholarly journals Cost-Effective Implementation of Multiconformer Transition State Theory for Peroxy Radical Hydrogen Shift Reactions

2016 ◽  
Vol 120 (51) ◽  
pp. 10072-10087 ◽  
Author(s):  
Kristian H. Møller ◽  
Rasmus V. Otkjær ◽  
Noora Hyttinen ◽  
Theo Kurtén ◽  
Henrik G. Kjaergaard
Keyword(s):  
Transition State ◽  
Transition State Theory ◽  
Peroxy Radical ◽  
Cost Effective ◽  
State Theory ◽  
Hydrogen Shift ◽  
Effective Implementation

Theoretical study on the influence of H2O for the 1,2-hydrogen shift from hydrogen peroxide (H2O2) to water oxide (O-OH2)

2001 ◽  
Vol 79 (1) ◽  
pp. 22-28 ◽  
Author(s):  
Toshiya Okajima
Keyword(s):  
Hydrogen Peroxide ◽  
Theoretical Calculation ◽  
Theoretical Study ◽  
Stationary Points ◽  
Transition Structure ◽  
Hydrogen Shift ◽  
Heats Of Reaction ◽  
Diffusion Function ◽  
And Diffusion ◽  
Protic Media

Theoretical calculation was performed to study the solvent effect for the 1,2-hydrogen shift from hydrogen peroxide (H2O2) (1) to water oxide (O-OH2) (2). Stationary points including transition structures (TSs) were optimized with no geometrical constraint at Becke3LYP/6-311++G** level. All stationary points were tested by frequency analysis and IRC calculation. The activation energies (ΔE[Formula: see text]) and heats of reaction (ΔH0) were evaluated at Becke3LYP/6-311++G**//Becke3LYP/6-311++G** level of theory. The following points were clarified: (i) inclusion of polarization function (*) and diffusion function (+) for calculation hardly affected the energetic of the reaction; (ii) judging from the change of ΔE[Formula: see text] and ΔH0 values, the reaction is predicted to be accelerated by the increase of involving H2O; (iii) proton-relaying mechanism considerably reduced ΔE[Formula: see text] values; (iv) the endothermicity became monotonically small as the number of solvating H2O molecules increased. The calculation suggests that the formation of water oxide (O-OH2) (2) from H2O2 (1) is promoted by a proton-relaying pathway in protic media (such as H2O).Key words: theoretical calculation, ab initio, transition structure, 1,2-hydrogen shift, water oxide.

Theoretical study of the mechanisms and kinetics of the reactions of hydroperoxy (HO2) radicals with hydroxymethylperoxy (HOCH2O2) and methoxymethylperoxy (CH3OCH2O2) radicals

2014 ◽  
Vol 16 (41) ◽  
pp. 22805-22814 ◽  
Author(s):  
Youxiang Shao ◽  
Hua Hou ◽  
Baoshan Wang
Keyword(s):  
Formic Acid ◽  
Temperature Dependence ◽  
Hydroxyl Radicals ◽  
Theoretical Study ◽  
Peroxy Radical ◽  
Radical Reactions ◽  
Kinetics Of

The peroxy–peroxy radical reactions show spin, conformation and temperature dependence, forming formic acid and hydroxyl radicals.

The atmospheric oxidation mechanism and kinetics of 1,3,5-trimethylbenzene initiated by OH radicals – a theoretical study

2017 ◽  
Vol 41 (18) ◽  
pp. 10259-10271 ◽  
Author(s):  
S. Ponnusamy ◽  
L. Sandhiya ◽  
K. Senthilkumar
Keyword(s):  
Theoretical Study ◽  
Oxidation Mechanism ◽  
Peroxy Radical ◽  
Ring Closure ◽  
Oh Radicals ◽  
Oh Radical ◽  
Radical Ring ◽  
Atmospheric Fate ◽  
Mechanism And Kinetics ◽  
Kinetics Of

The atmospheric fate of 1,3,5-trimethylbenzene is determined by OH-radical addition, and subsequent bicyclic peroxy radical ring closure and ring breaking pathways.

A theoretical study on the bimolecular hydrogen exchange aminonitrene → trans-diimide. Comparison with formaldehyde photochemistry

1981 ◽  
Vol 59 (21) ◽  
pp. 3044-3048 ◽  
Author(s):  
M. J. H. Kemper ◽  
H. M. Buck
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Hydrogen Exchange ◽  
Theoretical Study ◽  
Experimental Studies ◽  
Activation Energies ◽  
Stabilization Energy ◽  
The Other ◽  
Hydrogen Shift

Ab initio calculations on the rearrangement aminonitrene → trans-diimide are reported. It is shown that a bimolecular hydrogen exchange is much easier than a unimolecular 1,2 hydrogen shift: the reactions have activation energies of 4 and 94 kcal/mol, respectively. The hydrogen exchange starts from dimers which have a fairly large stabilization energy. Infrared and Raman frequencies of these dimers are calculated in order to facilitate experimental studies. Some striking similarities are indicated between diimide chemistry and the photochemistry of formaldehyde. It is shown that results from one field are transferable to the other one. From this, some new experiments are suggested.

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