Theoretical Study on the Reaction of OH Radicals with Polychlorinated Dibenzo-p-dioxins

2004 ◽  
Vol 108 (4) ◽  
pp. 607-614 ◽  
Author(s):  
Jung Eun Lee ◽  
Wonyong Choi ◽  
Byung Jin Mhin ◽  
Krishnan Balasubramanian
Keyword(s):  
Theoretical Study ◽  
Oh Radicals

An experimental and theoretical study of the kinetics of the reaction between 3-hydroxy-3-methyl-2-butanone and OH radicals

RSC Advances ◽  
2015 ◽  
Vol 5 (34) ◽  
pp. 26559-26568 ◽  
Author(s):  
Angappan Mano Priya ◽  
Gisèle El Dib ◽  
Lakshmipathi Senthilkumar ◽  
Chantal Sleiman ◽  
Alexandre Tomas ◽  
...  
Keyword(s):  
Rate Constants ◽  
Theoretical Study ◽  
Oh Radicals ◽  
First Time ◽  
Kinetics Of

Absolute experimental and theoretical rate constants are determined for the first time for the reaction of 3-hydroxy-3-methyl-2-butanone with OH as a function of temperature. The atmospheric implications are discussed.

scholarly journals Theoretical Study of the Iron Complexes with Lipoic and Dihydrolipoic Acids: Exploring Secondary Antioxidant Activity

Antioxidants ◽  
2020 ◽  
Vol 9 (8) ◽  
pp. 674
Author(s):  
Roger Monreal-Corona ◽  
Jesse Biddlecombe ◽  
Angela Ippolito ◽  
Nelaine Mora-Diez
Keyword(s):  
Antioxidant Activity ◽  
Electron Transfer ◽  
Rate Constant ◽  
Thermodynamic Stability ◽  
Rate Constants ◽  
Theoretical Study ◽  
Oh Radicals ◽  
Single Electron Transfer ◽  
Coordination Numbers ◽  
Ph Conditions

The thermodynamic stability of twenty-nine Fe(III) complexes with various deprotonated forms of lipoic (LA) and dihydrolipoic (DHLA) acids, with coordination numbers 4, 5 and 6, is studied at the M06(SMD)/6-31++G(d,p) level of theory in water under physiological pH conditions at 298.15 K. Even though the complexes with LA- are more stable than those with DHLA−, the most thermodynamically stable Fe(III) complexes involve DHLA2−. The twenty-four exergonic complexes are used to evaluate the secondary antioxidant activity of DHLA and LA relative to the Fe(III)/Fe(II) reduction by O2•− and ascorbate. Rate constants for the single-electron transfer (SET) reactions are calculated. The thermodynamic stability of the Fe(III) complexes does not fully correlate with the rate constant of their SET reactions, but more exergonic complexes usually exhibit smaller SET rate constants. Some Cu(II) complexes and their reduction to Cu(I) are also studied at the same level of theory for comparison. The Fe(III) complexes appear to be more stable than their Cu(II) counterparts. Relative to the Fe(III)/Fe(II) reduction with ascorbate, DHLA can fully inhibit the formation of •OH radicals, but not by reaction with O2•−. Relative to the Cu(II)/Cu(I) reduction with ascorbate, the effects of DHLA are moderate/high, and with O2•− they are minor. LA has minor to negligible inhibition effects in all the cases considered.

An experimental and theoretical study on the kinetics of the reaction between 4-hydroxy-3-hexanone CH3 CH2 C(O)CH(OH)CH2 CH3 and OH radicals

2018 ◽  
Vol 50 (8) ◽  
pp. 556-567 ◽  
Author(s):  
Gisèle El Dib ◽  
Basheer Aazaad ◽  
Senthilkumar Lakshmipathi ◽  
Hélène Laversin ◽  
Estelle Roth ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Oh Radicals ◽  
Kinetics Of

Kinetic and Theoretical Study of the Atmospheric Aqueous-Phase Reactions of OH Radicals with Methoxyphenolic Compounds

2019 ◽  
Vol 123 (36) ◽  
pp. 7828-7838 ◽  
Author(s):  
Lin He ◽  
Thomas Schaefer ◽  
Tobias Otto ◽  
Ana Kroflič ◽  
Hartmut Herrmann
Keyword(s):  
Aqueous Phase ◽  
Theoretical Study ◽  
Oh Radicals

Theoretical study on the reaction mechanism of carbaryl with OH radicals

2014 ◽  
Vol 20 (7) ◽  
Author(s):  
Shengmin Sun ◽  
Kun Zhang ◽  
Yang Lu ◽  
Aihua Wang ◽  
Hui Zhang
Keyword(s):  
Reaction Mechanism ◽  
Theoretical Study ◽  
Oh Radicals

Theoretical study on the reaction of (Z)-CF3CHCHCF3with OH radicals

2013 ◽  
Vol 114 (3) ◽  
pp. 176-182 ◽  
Author(s):  
Li-ling Ai ◽  
Jing-yao Liu
Keyword(s):  
Theoretical Study ◽  
Oh Radicals

scholarly journals Rate Constants and Branching Ratios in the Oxidation of Aliphatic Aldehydes by OH Radicals under Atmospheric Conditions

2017 ◽  
Vol 56 (3) ◽  
Author(s):  
Romina Castañeda ◽  
Cristina Iuga ◽  
J. Raúl Álvarez-Idaboy ◽  
Annik Vivier-Bunge
Keyword(s):  
Theoretical Study ◽  
Hydrogen Abstraction ◽  
Branching Ratio ◽  
Branching Ratios ◽  
Rate Coefficients ◽  
Oh Radicals ◽  
Atmospheric Conditions ◽  
Total Rate ◽  
Aliphatic Aldehydes ◽  
Oh Reactions

In this work, a theoretical study is presented on the mechanism of OH reactions with C1-C5 aliphatic aldehydes. We have shown that, starting from butanal, the Cβ H-abstraction channel becomes relatively important and it contributes moderately to the total rate constant. Calculated overall rate coefficients at the CCSD(T)/6-311++G**//BHandHLYP/6-311++G** level are in excellent agreement with experimental data, supporting the proposed mechanisms. Negative activation energies are found to be in agreement with the temperature dependence observed for aldehydes. The branching ratio between the aldehydic and Cβ hydrogen abstraction is not significantly modified as temperature increases from 230 to 330 K.

Theoretical study on the reaction mechanism of chlordimeform with OH radicals

2014 ◽  
Vol 20 (12) ◽  
Author(s):  
Shengmin Sun ◽  
Kun Zhang ◽  
Yang Lu ◽  
Hui Zhang
Keyword(s):  
Reaction Mechanism ◽  
Theoretical Study ◽  
Oh Radicals

Kinetics, mechanism and thermochemistry of the gas phase reactions of CF3CH2OCH2CF3 with OH radicals: A theoretical study

2014 ◽  
Vol 161 ◽  
pp. 51-59 ◽  
Author(s):  
Makroni Lily ◽  
Bhupesh Kumar Mishra ◽  
Asit K. Chandra
Keyword(s):  
Gas Phase ◽  
Theoretical Study ◽  
Oh Radicals ◽  
Gas Phase Reactions
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