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

• Published in: Structural chemistry Vol. 33; no. 2; pp. 601 - 606
• Main Authors: Jin, Neng-Zhi, Zhang, Qi-Bin, Liu, Rong, Zhou, Pan-Pan
• Format: Journal Article
• Language: English
• Published: New York Springer US 01.04.2022; Springer; Springer Nature B.V
• Subjects: Activation energy; Chemistry; Chemistry and Materials Science; Computer Applications in Chemistry; Gibbs free energy; Original Research; Physical Chemistry; Reaction mechanisms; Theoretical and Computational Chemistry; Thermodynamics; Reaction mechanism; Kolbe–Schmitt; 2,6-Di-tert-butylphenol; 2,4-Di-tert-butylphenol

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...