Theoretical Investigation of Reaction Mechanisms for Carboxylic Acid Formation in the Atmosphere

2000 ◽  
Vol 122 (37) ◽  
pp. 8990-8997 ◽  
Author(s):  
P. Aplincourt ◽  
M. F. Ruiz-López
Keyword(s):  
Carboxylic Acid ◽  
Theoretical Investigation ◽  
Reaction Mechanisms ◽  
Acid Formation

Pulse polarographic study of the behaviour of some o,o'-dihydroxyazo-compounds

1989 ◽  
Vol 54 (5) ◽  
pp. 1219-1226 ◽  
Author(s):  
Enric Casassas ◽  
Miquel Esteban ◽  
Santiago Alier
Keyword(s):  
Carboxylic Acid ◽  
Reaction Mechanisms ◽  
Sulphonic Acid ◽  
Base Catalysis ◽  
Polarographic Study ◽  
Acid Base ◽  
Eriochrome Black T ◽  
Naphthoic Acid ◽  
Calcon Carboxylic Acid

The reduction of several o,o'-dihydroxyazo-compounds is studied by means of pulse polarographic techniques (DPP, NPP and RPP). The compounds studied are the following: 2-(2'-hydroxyphenylazo)-phenol (o,o'-dihydroxyazobenzene), 1-(2'-hydroxy-1'-naphthylazo)-2-naphthol-4-sulphonic acid (calcon or Eriochrome Blue Black R), 1-(2'-hydroxy-4'-sulpho-1'-naphthylazo)-2-hydroxy-3-naphthoic acid (calcon carboxylic acid), and 1-(1'-hydroxy-2'-naphthylazo)-6-nitro-2-naphthol-4-sulphonic acid (Eriochrome Black T). Correlations between Ip and Epand experimental variables (pH, T, conc.) and instrumental parameters (dropping time, t, and pulse magnitude, ΔE) are established. Reaction mechanisms formerly proposed are discussed on the basis of the new obtained results, and the ranges are defined where adsorption and/or acid-base catalysis are operative.

scholarly journals Carboxylic acid formation by hydroxyl insertion into acyl moieties on late transition metals

2017 ◽  
Vol 7 (22) ◽  
pp. 5365-5375 ◽  
Author(s):  
Benjamin W. J. Chen ◽  
Alexander Genest ◽  
Adrian Hühn ◽  
Notker Rösch
Keyword(s):  
Carboxylic Acid ◽  
Transition Metals ◽  
Acid Formation ◽  
Late Transition Metals ◽  
Late Transition ◽  
Catalytic Decarboxylation

With a DFT approach, we systematically examined the barriers for OH insertion into acyl moieties on late transition metals, a reaction pertinent to the catalytic decarboxylation of biomass.

Carboxylic acid enols from the hydration of ketenes: a theoretical investigation

1991 ◽  
Vol 232 ◽  
pp. 155-177 ◽  
Author(s):  
J. Andraos ◽  
A.J. Kresge ◽  
M.R. Peterson ◽  
I.G. Csizmadia
Keyword(s):  
Carboxylic Acid ◽  
Theoretical Investigation

scholarly journals Theoretical investigation of the reaction mechanisms and kinetics of CFCl2CH2O2 and ClO in the atmosphere

RSC Advances ◽  
2020 ◽  
Vol 10 (44) ◽  
pp. 26433-26442
Author(s):  
Yunju Zhang ◽  
Bing He
Keyword(s):  
Theoretical Investigation ◽  
Rate Constants ◽  
Reaction Mechanisms ◽  
Basis Sets ◽  
Thermal Rate Constants ◽  
Product Distributions ◽  
Kinetics Of

The reaction between CFCl2CH2O2 radicals and ClO was studied using the B3LYP and CCSD(T) methods associated with the 6-311++G(d,p) and cc-pVTZ basis sets, and subsequently RRKM-TST theory was used to predict the thermal rate constants and product distributions.

scholarly journals Ozone-driven photochemical formation of carboxylic acid groups from alkane groups

2011 ◽  
Vol 11 (3) ◽  
pp. 7189-7233 ◽  
Author(s):  
S. Liu ◽  
D. A. Day ◽  
J. E. Shields ◽  
L. M. Russell
Keyword(s):  
Carboxylic Acid ◽  
Gas Phase ◽  
Formation Mechanism ◽  
Coastal Region ◽  
Chemical Properties ◽  
Acid Group ◽  
Acid Formation ◽  
Oh Radicals ◽  
Diurnal Cycles ◽  
Carboxylic Acid Groups

Abstract. Carboxylic acids are ubiquitous in atmospheric particles, and they play an important role in the physical and chemical properties of aerosol particles. During measurements in coastal California in the summer of 2009, carboxylic acid functional groups were highly associated with trajectories from an industrial region with high organic mass (OM), likely from fossil fuel combustion emissions. The concentration of carboxylic acid groups peaked during daytime, suggesting a photochemical secondary formation mechanism. This daytime increase in concentration was tightly correlated with O3 mixing ratio, indicating O3 was the likely driver in acid formation. Based on the diurnal cycles of carboxylic acid and alkane groups, the covariation of carboxylic acid groups with O3, and the composition of the Combustion factor resulted from the factor analyses, gas-phase alkane oxidation by OH radicals to form dihyfrofuran followed by further oxidation of dihydrofuran by O3 is the likely acid formation mechanism. Using the multi-day average of the daytime increase of carboxylic acid group concentrations and m/z 44-based Aged Combustion factor, we estimated the lower-bound contributions of secondary organic aerosol (SOA) formed in 12-h daytime of processing in a single day to be 30% of the carboxylic acid groups and 25–45% of the Combustion factor concentration. These unique ambient observations of photochemically-driven acid formation suggest that gas-phase alkanes might be important sources of SOA formation in this coastal region.

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