C?H bond dissociation enthalpies of fluorinated formates and estimation of their rate constants for the reactions with OH radicals: A DFT study

2002 ◽  
Vol 34 (9) ◽  
pp. 524-530 ◽  
Author(s):  
Shingo Urata ◽  
Tadafumi Uchimaru ◽  
Asit K. Chandra ◽  
Akira Takada ◽  
Akira Sekiya
Keyword(s):  
Rate Constants ◽  
Dft Study ◽  
Oh Radicals ◽  
Bond Dissociation

scholarly journals Structure–activity relationship for the estimation of OH-oxidation rate constants of carbonyl compounds in the aqueous phase

2013 ◽  
Vol 13 (23) ◽  
pp. 11625-11641 ◽  
Author(s):  
J.-F. Doussin ◽  
A. Monod
Keyword(s):  
Aqueous Phase ◽  
Rate Constants ◽  
Oxidation Rate ◽  
Carbonyl Compounds ◽  
Estimation Method ◽  
Structure Activity Relationship ◽  
Activity Relationship ◽  
Oh Radicals ◽  
Structure Activity ◽  
Polyfunctional Compounds

Abstract. In the atmosphere, one important class of reactions occurs in the aqueous phase in which organic compounds are known to undergo oxidation towards a number of radicals, among which OH radicals are the most reactive oxidants. In 2008, Monod and Doussin have proposed a new structure–activity relationship (SAR) to calculate OH-oxidation rate constants in the aqueous phase. This estimation method is based on the group-additivity principle and was until now limited to alkanes, alcohols, acids, bases and related polyfunctional compounds. In this work, the initial SAR is extended to carbonyl compounds, including aldehydes, ketones, dicarbonyls, hydroxy carbonyls, acidic carbonyls, their conjugated bases, and the hydrated form of all these compounds. To do so, only five descriptors have been added and none of the previously attributed descriptors were modified. This extension leads now to a SAR which is based on a database of 102 distinct compounds for which 252 experimental kinetic rate constants have been gathered and reviewed. The efficiency of this updated SAR is such that 58% of the rate constants could be calculated within ±20% of the experimental data and 76% within ±40% (respectively 41 and 72% for the carbonyl compounds alone).

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 The C-H Bond Dissociation Enthalpies and Estimation of the Kinetics of Hydrogen Abstraction by OH radical for Fluorinated Formates: A DFT Study

2001 ◽  
Vol 2 ◽  
pp. 45-51 ◽  
Author(s):  
Shingo Urata ◽  
Tadafumi Uchimaru ◽  
Asit K. Chandra ◽  
Akira Takada ◽  
Akira Sekiya
Keyword(s):  
Hydrogen Abstraction ◽  
Dft Study ◽  
Oh Radical ◽  
Bond Dissociation ◽  
Kinetics Of
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