Free-Radical and Non-Free-Radical Based Reaction Pathways of Iodide Oxidation by Hydrogen Peroxide in Acid Solution–Ab Initio Calculations

2021 ◽  
Vol 95 (S1) ◽  
pp. S15-S22
Author(s):  
Jun Guo ◽  
Tian Xie ◽  
Sanke Yang ◽  
Quan Xie ◽  
Qibin Liu ◽  
...  
Keyword(s):  
Hydrogen Peroxide ◽  
Free Radical ◽  
Acid Solution ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Reaction Pathways ◽  
Iodide Oxidation ◽  
Oxidation By Hydrogen Peroxide

Complexation of hydrogen peroxide with polyvinylpyrrolidone: ab initio calculations

2001 ◽  
Vol 37 (2) ◽  
pp. 375-379 ◽  
Author(s):  
E.F Panarin ◽  
K.K Kalninsh ◽  
D.V Pestov
Keyword(s):  
Hydrogen Peroxide ◽  
Ab Initio Calculations ◽  
Ab Initio

scholarly journals Vibronic Origin of the “SKEWED” Anticline Configuration of the Hydrogen Peroxide Molecule

2008 ◽  
Vol 3 (1) ◽  
pp. 105-111
Author(s):  
N. N. Gorinchoy ◽  
I. Ya. Ogurtsov ◽  
Ion Arsene
Keyword(s):  
Hydrogen Peroxide ◽  
Electronic Structure ◽  
Potential Energy ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Adiabatic Potential ◽  
Potential Energy Curves ◽  
High Symmetry ◽  
Analytical Expression ◽  
Peroxide Molecule

The vibronic origin of instability of the symmetrical forms (D¥ h, C2h and C2v) of the hydrogen peroxide molecule H2O2 was revealed using ab initio calculations of the electronic structure and the adiabatic potential energy curves. The vibronic constants in this approach were estimated by fitting of the ab initio calculated adiabatic potential in the vicinity of the high-symmetry nuclear configurations to its analytical expression. It was shown that the equilibrium “skewed” anticline shape of the C2 symmetry can be realized in two ways: D¥h ® C2v® C2 or D¥h ® C2h® C2 with the decreasing of the adiabatic potential energy at every step.

Reaction pathways and deactivation mechanisms of isostructural Cr and Fe MIL-101 during liquid-phase styrene oxidation by hydrogen peroxide

2021 ◽  
Author(s):  
Rachel A. Yang ◽  
Michele L. Sarazen
Keyword(s):  
Hydrogen Peroxide ◽  
Liquid Phase ◽  
Material Properties ◽  
Reaction Pathways ◽  
Styrene Oxidation ◽  
Mild Conditions ◽  
Modular Platform ◽  
Oxidation By Hydrogen Peroxide

Isostructural MIL-101(Cr, Fe) is investigated as a modular platform to quantify differences in reactivity, selectivity, and deactivation as functions of intrinsic material properties for styrene oxidation by hydrogen peroxide at mild conditions.

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