Factors influencing the formation of 2-hydroxy-6-naphthoic acid from carboxylation of naphthol

Ahn, So-Jin; Lee, Yong‐Kul

doi:10.1016/j.jiec.2013.03.016

Cited by 3 publications

(1 citation statement)

References 13 publications

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“…To date, experimental studies on Kolbe-Schmitt reactions have made great progress, the reaction substrates and catalysts were fully extended, and the reaction conditions were also studied and optimized [6,7] . Besides ordinary high-pressure CO 2 gas [8][9][10] , the super critical CO 2 was also applied as substrates [11] .…”

Section: Introductionmentioning

confidence: 99%

DFT study on reaction mechanism of di-tert-butylphenol to di-tert-butylhydroxybenzoic acid

et al. 2022

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Experimental studies on the Kolbe-Schmitt reaction and its side reactions have made great progresses, however the relative theoretical studies fall behind. In order to study the mechanism of Kolbe-Schmitt reaction with 2,6-di-tert-butylphenol and 2,4-di-tert-butylphenol as reactants, we carried out theoretical calculation studies at M06-2X/Def2-SVP/SMD level of theory using Gaussian 09 D.01 software package.For the reactant 2,6-di-tert-butylphenol, the main product and side product can convert to each other due to the dynamic equilibrium. However for 2,4-di-tert-butylphenol, the main product is thermodynamically favorable due to its lower Gibbs free energy, while the side product is kinetically favorable due to the lower activation energy barrier. We hope the study can shed light on Kolbe-Schmitt reaction.

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Section: Introductionmentioning

confidence: 99%

DFT study on reaction mechanism of di-tert-butylphenol to di-tert-butylhydroxybenzoic acid

et al. 2022

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Revisiting the Kolbe–Schmitt reaction of sodium 2-naphthoxide

2015

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DFT Study On Reaction Mechanism of Di-tert-butyl Phenol to Di-tert-butyl Hydroxybenzoic Acid

Jin

Zhang

Liu

et al. 2021

Preprint

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Experimental studies on the Kolbe-Schmitt reaction and its side reactions have made great progresses, however the relative theoretical studies fall behind. In order to study the mechanism of Kolbe-Schmitt reaction with 2,6-di-tert-butylphenol and 2,4-di-tert-butylphenol as reactants, we carried out theoretical calculation studies at M06-2X/Def2-SVP/SMD level of theory using Gaussian 09 D.01 software package. For the reactant 2,6-di-tert-butylphenol, the main product and side product can convert to each other due to the dynamic equilibrium. However for 2,4-di-tert-butylphenol, the main product is thermodynamically favorable due to its lower Gibbs free energy, while the side product is kinetically favorable due to the lower activation energy barrier. We hope the study can shed light on Kolbe-Schmitt reaction.

show abstract

Factors influencing the formation of 2-hydroxy-6-naphthoic acid from carboxylation of naphthol

Cited by 3 publications

References 13 publications

DFT study on reaction mechanism of di-tert-butylphenol to di-tert-butylhydroxybenzoic acid

DFT study on reaction mechanism of di-tert-butylphenol to di-tert-butylhydroxybenzoic acid

Revisiting the Kolbe–Schmitt reaction of sodium 2-naphthoxide

DFT Study On Reaction Mechanism of Di-tert-butyl Phenol to Di-tert-butyl Hydroxybenzoic Acid

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