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

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.

Facile design of thio-perylenediimides with controllable fluorescent, photodynamic and photothermal effects towards cancer theranostics

A series of thionated perylenediimides with modulating phototheranostic modalities have been synthesized by one-pot method for multiple anti-cancer applications. Compared to the initial and 4-tert-butyl phenol-substituted fluorescent perylenediimide, the obtained...

Formation of the Ni(II)-Phenoxyl Radical Complexes by O2: A Mechanistic Insight into the Reaction of Ni(II)-Phenol Complexes with O2

Reaction of Ni(ClO4)2•6H2O with a tripodal ligand having two di(tert-butyl)phenol moieties, H2tbuL, and 1 equivalent of triethylamine in CH2Cl2/CH3OH (1:1 v/v) under N2 gave a Ni(II)-(phenol)(phenolate) complex, [Ni(HtbuL)(CH3OH)2]ClO4. Formation of...