2017
DOI: 10.1039/c7ra05488b
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Reactions of hydroxyl radicals with benzoic acid and benzoate

Abstract: Density functional theory was used to study the mechanism and kinetics of benzoic acid with hydroxyl radicals in both gas and aqueous phases as well as benzoate with hydroxyl radicals in the aqueous phase at the M06-2X/6-311+G(d,p) level of theory. The results show that all reaction pathways involved the formation of pre-reactive complexes which in turn alter reaction energy barriers. The reaction rate constants, calculated based on classical transitional theory, followed the order of meta addition > para addi… Show more

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Cited by 49 publications
(34 citation statements)
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“…Naphthenic acids (NAs) are complex mixtures of carboxylic acids with cyclic structures and aliphatic groups 1 , 2 . In addition to increasing the acidity of crude oils, the presence of NAs also cause other serious problems such as poisoning catalysis, forming coke, and creating corrosion to equipment and pipelines 3 , 4 .…”
Section: Introductionmentioning
confidence: 99%
“…Naphthenic acids (NAs) are complex mixtures of carboxylic acids with cyclic structures and aliphatic groups 1 , 2 . In addition to increasing the acidity of crude oils, the presence of NAs also cause other serious problems such as poisoning catalysis, forming coke, and creating corrosion to equipment and pipelines 3 , 4 .…”
Section: Introductionmentioning
confidence: 99%
“…33 Results and discussion level, but this paper is mainly about the initiation reactions of the different sites; the reaction in water droplets to produce monohydroxybenzoic acid and the subsequent reactions in gas phase are not involved. 34 Besides, the OH radical is an important oxidant in atmospheric aqueous phases such as cloud and fog droplets and watercontaining aerosol particles, 35 and we concentrate on the reactions of OH radicals with monohydroxybenzoic acid (MHBA) and dihydroxybenzoic acid (DHBA).…”
Section: Kinetic Analysismentioning
confidence: 99%
“…The rate constants for the addition reactions of the ortho-position, meta-position and para-position shown in Fig. 2 34 The atmospheric lifetimes of the reactants can be calculated and analyzed according to the rate constants of the elementary reactions. For the average OH radical concentration of 9.7 Â 10 5 molecule cm 3 , the atmospheric lifetimes (s) can be calculated by s ¼ 1/(k OH [OH]), from which the lifetime of BA in the atmosphere is determined to be 0.51 days.…”
Section: The Kinetic Calculationmentioning
confidence: 99%
“…The reaction rate constants for the elementary reaction was calculated by using transition state theory according to Equation (1): [56][57][58] . are the partition functions of the transition state, ozone, and HO 2 .…”
Section: (R23)mentioning
confidence: 99%