Back to Search
Start Over
DFT study on reaction mechanism of di-tert-butylphenol to di-tert-butylhydroxybenzoic acid.
- Source :
-
Structural Chemistry . Apr2022, Vol. 33 Issue 2, p601-606. 6p. - Publication Year :
- 2022
-
Abstract
- 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 the Kolbe–Schmitt reaction with 2,6-di-tert-butylphenol and 2,4-di-tert-butylphenol as reactants, we carried out theoretical calculation studies at the M06-2X/Def2-SVP/SMD level of theory using the Gaussian 09 D.01 software package. For the reactant 2,6-di-tert-butylphenol, there is a dynamic equilibrium between the main product and side product, which can rapidly transform into each other at 160 °C by crossing the Gibbs free energy barrier of 14.1 kcal/mol. Moreover, the relative Gibbs free energy of the main product and side product is close; both of them may be observed in the experimental system. 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; the main product and the side product compete with each other. We hope the study can shed light on the Kolbe–Schmitt reaction. [ABSTRACT FROM AUTHOR]
- Subjects :
- *GIBBS' free energy
*INTEGRATED software
*ACTIVATION energy
Subjects
Details
- Language :
- English
- ISSN :
- 10400400
- Volume :
- 33
- Issue :
- 2
- Database :
- Academic Search Index
- Journal :
- Structural Chemistry
- Publication Type :
- Academic Journal
- Accession number :
- 155870999
- Full Text :
- https://doi.org/10.1007/s11224-021-01874-z