OH Radical as a Probe of the Spin Polarizability in 1- and 2-Naphthol

2018 ◽  
Vol 122 (16) ◽  
pp. 4015-4022
Author(s):  
Guadalupe Albarran ◽  
Vitaly A. Rassolov ◽  
Robert H. Schuler
Keyword(s):  
Oh Radical ◽  
Spin Polarizability

Photocatalytic Discolouration of Solutions of Reactive Dyes in the Presence of H2O2

1995 ◽  
Vol 30 (1) ◽  
pp. 53-60 ◽  
Author(s):  
Deng Nansheng ◽  
Tian Shizhong ◽  
Xia Mei
Keyword(s):  
Photochemical Reaction ◽  
Uv Light ◽  
Reactive Dyes ◽  
Solar Light ◽  
Rate Equations ◽  
Oh Radical ◽  
Test Results ◽  
Dye Molecules ◽  
First Order ◽  
Dye Solutions

Abstract Tests for the photocatalytic degradation of solutions of three reactive dyes, Red M-5B, Procion Blue MX-R and Procion Black H-N, in the presence of H2O2 were carried out. When the solutions of the three reactive dyes were irradiated by UV or solar light, the colour of the solutions disappeared gradually. A statistical analysis of the test results indicated a linear relation between the concentration of dyes and the time of irradiation. The discolouration reaction of the solutions was of the first order. Rate equations for the discolouration reactions of dye solutions were developed. The dark reactions or the dye solutions containing H2O2 were very slow, illustrating that the photochemical reaction played a very important role. It was demonstrated that UV light and solar light (300 to 380 nm) photolyzes the HO and that the resulting OH radical reacts with the dye molecules and destroys the chromophore.

2-Deoxyribose Radicals in the Gas Phase and Aqueous Solution. Transient Intermediates of Hydrogen Atom Abstraction from 2-Deoxyribofuranose

2005 ◽  
Vol 70 (11) ◽  
pp. 1769-1786 ◽  
Author(s):  
Luc A. Vannier ◽  
Chunxiang Yao ◽  
František Tureček
Keyword(s):  
Aqueous Solution ◽  
Hydrogen Atom ◽  
Gas Phase ◽  
Computational Study ◽  
Hydrogen Atom Abstraction ◽  
Oh Radical ◽  
Free Energies ◽  
Intramolecular Hydrogen ◽  
Solvation Free Energies ◽  
Transient Intermediates

A computational study at correlated levels of theory is reported to address the structures and energetics of transient radicals produced by hydrogen atom abstraction from C-1, C-2, C-3, C-4, C-5, O-1, O-3, and O-5 positions in 2-deoxyribofuranose in the gas phase and in aqueous solution. In general, the carbon-centered radicals are found to be thermodynamically and kinetically more stable than the oxygen-centered ones. The most stable gas-phase radical, 2-deoxyribofuranos-5-yl (5), is produced by H-atom abstraction from C-5 and stabilized by an intramolecular hydrogen bond between the O-5 hydroxy group and O-1. The order of radical stabilities is altered in aqueous solution due to different solvation free energies. These prefer conformers that lack intramolecular hydrogen bonds and expose O-H bonds to the solvent. Carbon-centered deoxyribose radicals can undergo competitive dissociations by loss of H atoms, OH radical, or by ring cleavages that all require threshold dissociation or transition state energies >100 kJ mol-1. This points to largely non-specific dissociations of 2-deoxyribose radicals when produced by exothermic hydrogen atom abstraction from the saccharide molecule. Oxygen-centered 2-deoxyribose radicals show only marginal thermodynamic and kinetic stability and are expected to readily fragment upon formation.

A theoretical study on the destruction of typical biomass tar components (toluene, phenol and naphthalene) by OH radical

2021 ◽  
Vol 98 (2) ◽  
pp. 100015
Author(s):  
Zhengcheng Wen ◽  
Yan Liu ◽  
Hongzhe Shen ◽  
Yuan Li ◽  
Jiangrong Xu
Keyword(s):  
Theoretical Study ◽  
Oh Radical ◽  
Biomass Tar

Atmospheric oxidation of fluoroalcohols initiated by ·OH radical in the presence of water and mineral dusts: Mechanism, kinetics, and risk assessment

2021 ◽  
Author(s):  
Feng-Yang Bai ◽  
Ming-Shuai Deng ◽  
Mei-Yan Chen ◽  
Lian Kong ◽  
Shuang Ni ◽  
...  
Keyword(s):  
Risk Assessment ◽  
Environmental Risks ◽  
Atmospheric Oxidation ◽  
Oh Radical ◽  
Mineral Dusts

The transport and formation of fluorinated compounds are greatly significant due to their possible environmental risks. In this work, the ·OH-mediated degradation of CF3CF2CF2CH2OH and CF3CHFCF2CH2OH in the existence of...

scholarly journals Deep tunneling in the unimolecular decay of CH3CHOO Criegee intermediates to OH radical products

2016 ◽  
Vol 145 (23) ◽  
pp. 234308 ◽  
Author(s):  
Yi Fang ◽  
Fang Liu ◽  
Victoria P. Barber ◽  
Stephen J. Klippenstein ◽  
Anne B. McCoy ◽  
...  
Keyword(s):  
Oh Radical ◽  
Criegee Intermediates
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